Daily Papers

Reinforcement learning (RL) with tree search has demonstrated superior performance in traditional reasoning tasks. Compared to conventional independent chain sampling strategies with outcome supervision, tree search enables better exploration of the reasoning space and provides dense, on-policy process rewards during RL training but remains under-explored in On-Policy LLM RL. We propose TreeRL, a reinforcement learning framework that directly incorporates on-policy tree search for RL training. Our approach includes intermediate supervision and eliminates the need for a separate reward model training. Existing approaches typically train a separate process reward model, which can suffer from distribution mismatch and reward hacking. We also introduce a cost-effective tree search approach that achieves higher search efficiency under the same generation token budget by strategically branching from high-uncertainty intermediate steps rather than using random branching. Experiments on challenging math and code reasoning benchmarks demonstrate that TreeRL achieves superior performance compared to traditional ChainRL, highlighting the potential of tree search for LLM. TreeRL is open-sourced at https://github.com/THUDM/TreeRL.

When leveraging language models for reasoning tasks, generating explicit chain-of-thought (CoT) steps often proves essential for achieving high accuracy in final outputs. In this paper, we investigate if models can be taught to internalize these CoT steps. To this end, we propose a simple yet effective method for internalizing CoT steps: starting with a model trained for explicit CoT reasoning, we gradually remove the intermediate steps and finetune the model. This process allows the model to internalize the intermediate reasoning steps, thus simplifying the reasoning process while maintaining high performance. Our approach enables a GPT-2 Small model to solve 9-by-9 multiplication with up to 99% accuracy, whereas standard training cannot solve beyond 4-by-4 multiplication. Furthermore, our method proves effective on larger language models, such as Mistral 7B, achieving over 50% accuracy on GSM8K without producing any intermediate steps.

It has been well-known that Chain-of-Thought can remarkably enhance LLMs' performance on complex tasks. However, because it also introduces slower inference speeds and higher computational costs, many researches have attempted to use implicit CoT, which does not need LLMs to explicitly generate the intermediate steps. But there is still gap between their efficacy and typical explicit CoT methods. This leaves us a doubt that, does implicit CoT really equal to explicit CoT? Therefore, in this study, we address this question through experiments. We probe the information of intermediate steps from the model's hidden states when it is performing implicit CoT. The results surprisingly indicate that LLMs hardly think about intermediate steps, suggesting they may just rely on experience rather than strict step-by-step reasoning. Moreover, we find LLMs' implicit reasoning capabilities are susceptible and unstable, reaffirming the necessity of explicit CoT to effectively support complex tasks.

Using Large Language Models for complex mathematical reasoning is difficult, primarily due to the complexity of multi-step reasoning. The main challenges of this process include (1) selecting critical intermediate results to advance the procedure, and (2) limited exploration of potential solutions. To address these issues, we introduce a novel algorithm, namely Stepwise Self-Consistent Chain-of-Thought (SSC-CoT). SSC-CoT employs a strategy of selecting intermediate steps based on the intersection of various reasoning chains. Additionally, SSC-CoT enables the model to discover critical intermediate steps by querying a knowledge graph comprising relevant domain knowledge. To validate SSC-CoT, we present a new dataset, TriMaster100, tailored for complex trigonometry problems. This dataset contains 100 questions, with each solution broken down into scored intermediate steps, facilitating a comprehensive evaluation of the mathematical reasoning process. On TriMaster100, SSC-CoT triples the effectiveness of the state-of-the-art methods. Furthermore, we benchmark SSC-CoT on the widely recognized complex mathematical question dataset, MATH level 5, and it surpasses the second-best method by 7.2% in accuracy. Code and the TriMaster100 dataset can be found at: https://github.com/zhao-zilong/ssc-cot.

Recent advancements in large language models (LLMs) have substantially enhanced their mathematical reasoning abilities. However, these models still struggle with complex problems that require multiple reasoning steps, frequently leading to logical or numerical errors. While numerical mistakes can be largely addressed by integrating a code interpreter, identifying logical errors within intermediate steps is more challenging. Moreover, manually annotating these steps for training is not only expensive but also labor-intensive, requiring the expertise of professional annotators. In our study, we introduce an innovative approach that bypasses the need for process annotations (from human or GPTs) by utilizing the Monte Carlo Tree Search (MCTS) framework. This technique automatically generates both the process supervision and the step-level evaluation signals. Our method iteratively trains the policy and value models, leveraging the capabilities of a well-pretrained LLM to progressively enhance its mathematical reasoning skills. Furthermore, we propose an efficient inference strategy-step-level beam search, where the value model is crafted to assist the policy model (i.e., LLM) in navigating more effective reasoning paths, rather than solely relying on prior probabilities. The experimental results on both in-domain and out-of-domain datasets demonstrate that even without GPT-4 or human-annotated process supervision, our AlphaMath framework achieves comparable or superior results to previous state-of-the-art methods.

A fundamental dilemma in generative modeling persists: iterative diffusion models achieve outstanding fidelity, but at a significant computational cost, while efficient few-step alternatives are constrained by a hard quality ceiling. This conflict between generation steps and output quality arises from restrictive training objectives that focus exclusively on either infinitesimal dynamics (PF-ODEs) or direct endpoint prediction. We address this challenge by introducing an exact, continuous-time dynamics equation that analytically defines state transitions across any finite time interval. This leads to a novel generative paradigm, Transition Models (TiM), which adapt to arbitrary-step transitions, seamlessly traversing the generative trajectory from single leaps to fine-grained refinement with more steps. Despite having only 865M parameters, TiM achieves state-of-the-art performance, surpassing leading models such as SD3.5 (8B parameters) and FLUX.1 (12B parameters) across all evaluated step counts. Importantly, unlike previous few-step generators, TiM demonstrates monotonic quality improvement as the sampling budget increases. Additionally, when employing our native-resolution strategy, TiM delivers exceptional fidelity at resolutions up to 4096x4096.

Chain-of-Thought (CoT) prompting has become the de facto method to elicit reasoning capabilities from large language models (LLMs). However, to mitigate hallucinations in CoT that are notoriously difficult to detect, current methods such as process reward models (PRMs) or self-consistency operate as opaque boxes and do not provide checkable evidence for their judgments, possibly limiting their effectiveness. To address this issue, we draw inspiration from the idea that "the gold standard for supporting a mathematical claim is to provide a proof". We propose a retrospective, step-aware formal verification framework Safe. Rather than assigning arbitrary scores, we strive to articulate mathematical claims in formal mathematical language Lean 4 at each reasoning step and provide formal proofs to identify hallucinations. We evaluate our framework Safe across multiple language models and various mathematical datasets, demonstrating a significant performance improvement while offering interpretable and verifiable evidence. We also propose FormalStep as a benchmark for step correctness theorem proving with 30,809 formal statements. To the best of our knowledge, our work represents the first endeavor to utilize formal mathematical language Lean 4 for verifying natural language content generated by LLMs, aligning with the reason why formal mathematical languages were created in the first place: to provide a robust foundation for hallucination-prone human-written proofs.

Large Language Models (LLMs) significantly benefit from Chain-of-Thought (CoT) prompting in performing various reasoning tasks. While CoT allows models to produce more comprehensive reasoning processes, its emphasis on intermediate reasoning steps can inadvertently introduce hallucinations and accumulated errors, thereby limiting models' ability to solve complex reasoning tasks. Inspired by how humans engage in careful and meticulous deductive logical reasoning processes to solve tasks, we seek to enable language models to perform explicit and rigorous deductive reasoning, and also ensure the trustworthiness of their reasoning process through self-verification. However, directly verifying the validity of an entire deductive reasoning process is challenging, even with advanced models like ChatGPT. In light of this, we propose to decompose a reasoning verification process into a series of step-by-step subprocesses, each only receiving their necessary context and premises. To facilitate this procedure, we propose Natural Program, a natural language-based deductive reasoning format. Our approach enables models to generate precise reasoning steps where subsequent steps are more rigorously grounded on prior steps. It also empowers language models to carry out reasoning self-verification in a step-by-step manner. By integrating this verification process into each deductive reasoning stage, we significantly enhance the rigor and trustfulness of generated reasoning steps. Along this process, we also improve the answer correctness on complex reasoning tasks. Code will be released at https://github.com/lz1oceani/verify_cot.

Large Language Model (LLM)-based multi-agent systems (MAS) demonstrate remarkable potential for scientific discovery. Existing approaches, however, often automate scientific discovery using predefined workflows that lack rationality constraints. This often leads to aimless hypothesizing and a failure to consistently link hypotheses with evidence, thereby hindering systematic uncertainty reduction. Overcoming these limitations fundamentally requires systematic uncertainty reduction. We introduce PiFlow, an information-theoretical framework, treating automated scientific discovery as a structured uncertainty reduction problem guided by principles (e.g., scientific laws). In evaluations across three distinct scientific domains -- discovering nanomaterial structures, bio-molecules, and superconductor candidates with targeted properties -- our method significantly improves discovery efficiency, reflected by a 73.55\% increase in the Area Under the Curve (AUC) of property values versus exploration steps, and enhances solution quality by 94.06\% compared to a vanilla agent system. Overall, PiFlow serves as a Plug-and-Play method, establishing a novel paradigm shift in highly efficient automated scientific discovery, paving the way for more robust and accelerated AI-driven research. Code is publicly available at our https://github.com/amair-lab/PiFlow{GitHub}.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.

Diffusion models achieve great success in generating diverse and high-fidelity images. The performance improvements come with low generation speed per image, which hinders the application diffusion models in real-time scenarios. While some certain predictions benefit from the full computation of the model in each sample iteration, not every iteration requires the same amount of computation, potentially leading to computation waste. In this work, we propose DeeDiff, an early exiting framework that adaptively allocates computation resources in each sampling step to improve the generation efficiency of diffusion models. Specifically, we introduce a timestep-aware uncertainty estimation module (UEM) for diffusion models which is attached to each intermediate layer to estimate the prediction uncertainty of each layer. The uncertainty is regarded as the signal to decide if the inference terminates. Moreover, we propose uncertainty-aware layer-wise loss to fill the performance gap between full models and early-exited models. With such loss strategy, our model is able to obtain comparable results as full-layer models. Extensive experiments of class-conditional, unconditional, and text-guided generation on several datasets show that our method achieves state-of-the-art performance and efficiency trade-off compared with existing early exiting methods on diffusion models. More importantly, our method even brings extra benefits to baseline models and obtains better performance on CIFAR-10 and Celeb-A datasets. Full code and model are released for reproduction.

The accessibility of spatially distributed data, enabled by affordable sensors, field, and numerical experiments, has facilitated the development of data-driven solutions for scientific problems, including climate change, weather prediction, and urban planning. Neural Partial Differential Equations (Neural PDEs), which combine deep learning (DL) techniques with domain expertise (e.g., governing equations) for parameterization, have proven to be effective in capturing valuable correlations within spatiotemporal datasets. However, sparse and noisy measurements coupled with modeling approximation introduce aleatoric and epistemic uncertainties. Therefore, quantifying uncertainties propagated from model inputs to outputs remains a challenge and an essential goal for establishing the trustworthiness of Neural PDEs. This work evaluates various Uncertainty Quantification (UQ) approaches for both Forward and Inverse Problems in scientific applications. Specifically, we investigate the effectiveness of Bayesian methods, such as Hamiltonian Monte Carlo (HMC) and Monte-Carlo Dropout (MCD), and a more conventional approach, Deep Ensembles (DE). To illustrate their performance, we take two canonical PDEs: Burger's equation and the Navier-Stokes equation. Our results indicate that Neural PDEs can effectively reconstruct flow systems and predict the associated unknown parameters. However, it is noteworthy that the results derived from Bayesian methods, based on our observations, tend to display a higher degree of certainty in their predictions as compared to those obtained using the DE. This elevated certainty in predictions suggests that Bayesian techniques might underestimate the true underlying uncertainty, thereby appearing more confident in their predictions than the DE approach.

Large Reasoning Models (LRMs) perform strongly in complex reasoning tasks via Chain-of-Thought (CoT) prompting, but often suffer from verbose outputs caused by redundant content, increasing computational overhead, and degrading user experience. Existing compression methods either operate post-hoc pruning, risking disruption to reasoning coherence, or rely on sampling-based selection, which fails to intervene effectively during generation. In this work, we introduce a confidence-guided perspective to explain the emergence of redundant reflection in LRMs, identifying two key patterns: Confidence Deficit, where the model reconsiders correct steps due to low internal confidence, and Termination Delay, where reasoning continues even after reaching a confident answer. Based on this analysis, we propose ConCISE (Confidence-guided Compression In Step-by-step Efficient Reasoning), a framework that simplifies reasoning chains by reinforcing the model's confidence during inference, thus preventing the generation of redundant reflection steps. It integrates Confidence Injection to stabilize intermediate steps and Early Stopping to terminate reasoning when confidence is sufficient. Extensive experiments demonstrate that fine-tuning LRMs on ConCISE-generated data yields significantly shorter outputs, reducing length by up to approximately 50% under SimPO, while maintaining high task accuracy. ConCISE consistently outperforms existing baselines across multiple reasoning benchmarks.

Epistemic Uncertainty is a measure of the lack of knowledge of a learner which diminishes with more evidence. While existing work focuses on using the variance of the Bayesian posterior due to parameter uncertainty as a measure of epistemic uncertainty, we argue that this does not capture the part of lack of knowledge induced by model misspecification. We discuss how the excess risk, which is the gap between the generalization error of a predictor and the Bayes predictor, is a sound measure of epistemic uncertainty which captures the effect of model misspecification. We thus propose a principled framework for directly estimating the excess risk by learning a secondary predictor for the generalization error and subtracting an estimate of aleatoric uncertainty, i.e., intrinsic unpredictability. We discuss the merits of this novel measure of epistemic uncertainty, and highlight how it differs from variance-based measures of epistemic uncertainty and addresses its major pitfall. Our framework, Direct Epistemic Uncertainty Prediction (DEUP) is particularly interesting in interactive learning environments, where the learner is allowed to acquire novel examples in each round. Through a wide set of experiments, we illustrate how existing methods in sequential model optimization can be improved with epistemic uncertainty estimates from DEUP, and how DEUP can be used to drive exploration in reinforcement learning. We also evaluate the quality of uncertainty estimates from DEUP for probabilistic image classification and predicting synergies of drug combinations.

Accurate uncertainty measurement is a key step to building robust and reliable machine learning systems. Conformal prediction is a distribution-free uncertainty quantification algorithm popular for its ease of implementation, statistical coverage guarantees, and versatility for underlying forecasters. However, existing conformal prediction algorithms for time series are limited to single-step prediction without considering the temporal dependency. In this paper, we propose a Copula Conformal Prediction algorithm for multivariate, multi-step Time Series forecasting, CopulaCPTS. We prove that CopulaCPTS has finite sample validity guarantee. On several synthetic and real-world multivariate time series datasets, we show that CopulaCPTS produces more calibrated and sharp confidence intervals for multi-step prediction tasks than existing techniques.

The work focuses on gathering high-fidelity and low-fidelity numerical simulations data using Nektar++ (Solver based on Applied Mathematics) and XFOIL respectively. The utilization of the higher polynomial distribution in calculating the Coefficient of lift and drag has demonstrated superior accuracy and precision. Further, Co-kriging Data fusion and Adaptive sampling technique has been used to obtain the precise data predictions for the lift and drag within the confined domain without conducting the costly simulations on HPC clusters. This creates a methodology to quantifying uncertainty in computational fluid dynamics by minimizing the required number of samples. To minimize the reliability on high-fidelity numerical simulations in Uncertainty Quantification, a multi-fidelity strategy has been adopted. The effectiveness of the multi-fidelity deep neural network model has been validated through the approximation of benchmark functions across 1-, 32-, and 100-dimensional, encompassing both linear and nonlinear correlations. The surrogate modelling results showed that multi-fidelity deep neural network model has shown excellent approximation capabilities for the test functions and multi-fidelity deep neural network method has outperformed Co-kriging in effectiveness. In addition to that, multi-fidelity deep neural network model is utilized for the simulation of aleatory uncertainty propagation in 1-, 32-, and 100 dimensional function test, considering both uniform and Gaussian distributions for input uncertainties. The results have shown that multi-fidelity deep neural network model has efficiently predicted the probability density distributions of quantities of interest as well as the statistical moments with precision and accuracy. The Co-Kriging model has exhibited limitations when addressing 32-Dimension problems due to the limitation of memory capacity for storage and manipulation.

Uncertainty quantification (UQ) is a critical aspect of artificial intelligence (AI) systems, particularly in high-risk domains such as healthcare, autonomous systems, and financial technology, where decision-making processes must account for uncertainty. This review explores the evolution of uncertainty quantification techniques in AI, distinguishing between aleatoric and epistemic uncertainties, and discusses the mathematical foundations and methods used to quantify these uncertainties. We provide an overview of advanced techniques, including probabilistic methods, ensemble learning, sampling-based approaches, and generative models, while also highlighting hybrid approaches that integrate domain-specific knowledge. Furthermore, we examine the diverse applications of UQ across various fields, emphasizing its impact on decision-making, predictive accuracy, and system robustness. The review also addresses key challenges such as scalability, efficiency, and integration with explainable AI, and outlines future directions for research in this rapidly developing area. Through this comprehensive survey, we aim to provide a deeper understanding of UQ's role in enhancing the reliability, safety, and trustworthiness of AI systems.

Uncertainty quantification (UQ) is vital for trustworthy deep learning, yet existing methods are either computationally intensive, such as Bayesian or ensemble methods, or provide only partial, task-specific estimates, such as single-forward-pass techniques. In this paper, we propose a post-hoc single-forward-pass framework that jointly captures aleatoric and epistemic uncertainty without modifying or retraining pretrained models. Our method applies Split-Point Analysis (SPA) to decompose predictive residuals into upper and lower subsets, computing Mean Absolute Residuals (MARs) on each side. We prove that, under ideal conditions, the total MAR equals the harmonic mean of subset MARs; deviations define a novel Self-consistency Discrepancy Score (SDS) for fine-grained epistemic estimation across regression and classification. For regression, side-specific quantile regression yields prediction intervals with improved empirical coverage, which are further calibrated via SDS. For classification, when calibration data are available, we apply SPA-based calibration identities to adjust the softmax outputs and then compute predictive entropy on these calibrated probabilities. Extensive experiments on diverse regression and classification benchmarks demonstrate that our framework matches or exceeds several state-of-the-art UQ methods while incurring minimal overhead. Our source code is available at https://github.com/zzz0527/SPC-UQ.

Inference-time optimization scales computation to derive deliberate reasoning steps for effective performance. While previous search-based strategies address the short-sightedness of auto-regressive generation, the vast search space leads to excessive exploration and insufficient exploitation. To strike an efficient balance to derive the optimal step, we frame the decoding strategy as foresight sampling, leveraging simulated future steps to obtain globally optimal step estimation. Built on it, we propose a novel decoding strategy, named phi-Decoding. To provide a precise and expressive estimation of step value, phi-Decoding approximates two distributions via foresight and clustering. Sampling from the joint distribution, the optimal steps can be selected for exploitation. To support adaptive computation allocation, we propose in-width and in-depth pruning strategies, featuring a light-weight solution to achieve inference efficiency. Extensive experiments across seven benchmarks show phi-Decoding outperforms strong baselines in both performance and efficiency. Additional analysis demonstrates its generalization across various LLMs and scalability across a wide range of computing budgets. The code will be released at https://github.com/xufangzhi/phi-Decoding, and the open-source PyPI package is coming soon.

In physics and engineering literature, the distribution of the excursion-above-zero time distribution (exceedance distribution) for a stationary Gaussian process has been approximated by a stationary switching process with independently distributed switching times. The approach matched the covariance of the clipped Gaussian process with the one for the stationary switching process and the distribution of the latter was used as the so-called independent interval approximation (IIA). The approach successfully assessed the persistency exponent for many physically important processes but left an unanswered question when such an approach leads to a mathematically meaningful and proper exceedance distribution. Here we address this question by proposing an alternative matching of the expected values of the clipped Slepian process and the corresponding switched process initiated at the origin. The method has allowed resolving the mathematical correctness of the matching method for a large subclass of the Gaussian processes with monotonic covariance, for which we provide a sufficient condition for the validity of the IIA. Within this class, the IIA produces a valid distribution for the excursion time and is represented in an explicit stochastic form that connects directly to the covariance of the underlying Gaussian process. We compare the excursion level distributions as well as the corresponding persistency exponents obtained through the IIA method with numerically computed exact distributions, and the simulated distribution for several important Gaussian models. We also argue that for stationary Gaussian processes with a non-monotonic covariance, the IIA fails and should not be used.

The emergence of pre-trained AI systems with powerful capabilities across a diverse and ever-increasing set of complex domains has raised a critical challenge for AI safety as tasks can become too complicated for humans to judge directly. Irving et al. [2018] proposed a debate method in this direction with the goal of pitting the power of such AI models against each other until the problem of identifying (mis)-alignment is broken down into a manageable subtask. While the promise of this approach is clear, the original framework was based on the assumption that the honest strategy is able to simulate deterministic AI systems for an exponential number of steps, limiting its applicability. In this paper, we show how to address these challenges by designing a new set of debate protocols where the honest strategy can always succeed using a simulation of a polynomial number of steps, whilst being able to verify the alignment of stochastic AI systems, even when the dishonest strategy is allowed to use exponentially many simulation steps.

Ensuring vertical separation is a key means of maintaining safe separation between aircraft in congested airspace. Aircraft trajectories are modelled in the presence of significant epistemic uncertainty, leading to discrepancies between observed trajectories and the predictions of deterministic models, hampering the task of planning to ensure safe separation. In this paper a probabilistic model is presented, for the purpose of emulating the trajectories of aircraft in climb and bounding the uncertainty of the predicted trajectory. A monotonic, functional representation exploits the spatio-temporal correlations in the radar observations. Through the use of Gaussian Process Emulators, features that parameterise the climb are mapped directly to functional outputs, providing a fast approximation, while ensuring that the resulting trajectory is monotonic. The model was applied as a probabilistic digital twin for aircraft in climb and baselined against BADA, a deterministic model widely used in industry. When applied to an unseen test dataset, the probabilistic model was found to provide a mean prediction that was 21% more accurate, with a 34% sharper forecast.

Catastrophic regime shifts in complex natural systems may be averted through advanced detection. Recent work has provided a proof-of-principle that many systems approaching a catastrophic transition may be identified through the lens of early warning indicators such as rising variance or increased return times. Despite widespread appreciation of the difficulties and uncertainty involved in such forecasts, proposed methods hardly ever characterize their expected error rates. Without the benefits of replicates, controls, or hindsight, applications of these approaches must quantify how reliable different indicators are in avoiding false alarms, and how sensitive they are to missing subtle warning signs. We propose a model based approach in order to quantify this trade-off between reliability and sensitivity and allow comparisons between different indicators. We show these error rates can be quite severe for common indicators even under favorable assumptions, and also illustrate how a model-based indicator can improve this performance. We demonstrate how the performance of an early warning indicator varies in different data sets, and suggest that uncertainty quantification become a more central part of early warning predictions.

We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of O(T) where T is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than Bayesian optimization approaches in high dimensional cases, even if the model is misspecified.

Numerical simulations in climate, chemistry, or astrophysics are computationally too expensive for uncertainty quantification or parameter-exploration at high-resolution. Reduced-order or surrogate models are multiple orders of magnitude faster, but traditional surrogates are inflexible or inaccurate and pure machine learning (ML)-based surrogates too data-hungry. We propose a hybrid, flexible surrogate model that exploits known physics for simulating large-scale dynamics and limits learning to the hard-to-model term, which is called parametrization or closure and captures the effect of fine- onto large-scale dynamics. Leveraging neural operators, we are the first to learn grid-independent, non-local, and flexible parametrizations. Our multiscale neural operator is motivated by a rich literature in multiscale modeling, has quasilinear runtime complexity, is more accurate or flexible than state-of-the-art parametrizations and demonstrated on the chaotic equation multiscale Lorenz96.

This paper presents a quantitative program verification infrastructure for discrete probabilistic programs. Our infrastructure can be viewed as the probabilistic analogue of Boogie: its central components are an intermediate verification language (IVL) together with a real-valued logic. Our IVL provides a programming-language-style for expressing verification conditions whose validity implies the correctness of a program under investigation. As our focus is on verifying quantitative properties such as bounds on expected outcomes, expected run-times, or termination probabilities, off-the-shelf IVLs based on Boolean first-order logic do not suffice. Instead, a paradigm shift from the standard Boolean to a real-valued domain is required. Our IVL features quantitative generalizations of standard verification constructs such as assume- and assert-statements. Verification conditions are generated by a weakest-precondition-style semantics, based on our real-valued logic. We show that our verification infrastructure supports natural encodings of numerous verification techniques from the literature. With our SMT-based implementation, we automatically verify a variety of benchmarks. To the best of our knowledge, this establishes the first deductive verification infrastructure for expectation-based reasoning about probabilistic programs.

Stochastic gradient descent method and its variants constitute the core optimization algorithms that achieve good convergence rates for solving machine learning problems. These rates are obtained especially when these algorithms are fine-tuned for the application at hand. Although this tuning process can require large computational costs, recent work has shown that these costs can be reduced by line search methods that iteratively adjust the stepsize. We propose an alternative approach to stochastic line search by using a new algorithm based on forward step model building. This model building step incorporates second-order information that allows adjusting not only the stepsize but also the search direction. Noting that deep learning model parameters come in groups (layers of tensors), our method builds its model and calculates a new step for each parameter group. This novel diagonalization approach makes the selected step lengths adaptive. We provide convergence rate analysis, and experimentally show that the proposed algorithm achieves faster convergence and better generalization in well-known test problems. More precisely, SMB requires less tuning, and shows comparable performance to other adaptive methods.

This paper provides a non-asymptotic analysis of linear stochastic approximation (LSA) algorithms with fixed stepsize. This family of methods arises in many machine learning tasks and is used to obtain approximate solutions of a linear system Atheta = b for which A and b can only be accessed through random estimates {({bf A}_n, {bf b}_n): n in N^*}. Our analysis is based on new results regarding moments and high probability bounds for products of matrices which are shown to be tight. We derive high probability bounds on the performance of LSA under weaker conditions on the sequence {({bf A}_n, {bf b}_n): n in N^*} than previous works. However, in contrast, we establish polynomial concentration bounds with order depending on the stepsize. We show that our conclusions cannot be improved without additional assumptions on the sequence of random matrices {{bf A}_n: n in N^*}, and in particular that no Gaussian or exponential high probability bounds can hold. Finally, we pay a particular attention to establishing bounds with sharp order with respect to the number of iterations and the stepsize and whose leading terms contain the covariance matrices appearing in the central limit theorems.

Large pretrained models, coupled with fine-tuning, are slowly becoming established as the dominant architecture in machine learning. Even though these models offer impressive performance, their practical application is often limited by the prohibitive amount of resources required for every inference. Early-exiting dynamic neural networks (EDNN) circumvent this issue by allowing a model to make some of its predictions from intermediate layers (i.e., early-exit). Training an EDNN architecture is challenging as it consists of two intertwined components: the gating mechanism (GM) that controls early-exiting decisions and the intermediate inference modules (IMs) that perform inference from intermediate representations. As a result, most existing approaches rely on thresholding confidence metrics for the gating mechanism and strive to improve the underlying backbone network and the inference modules. Although successful, this approach has two fundamental shortcomings: 1) the GMs and the IMs are decoupled during training, leading to a train-test mismatch; and 2) the thresholding gating mechanism introduces a positive bias into the predictive probabilities, making it difficult to readily extract uncertainty information. We propose a novel architecture that connects these two modules. This leads to significant performance improvements on classification datasets and enables better uncertainty characterization capabilities.

Multimodal AI models are increasingly used in fields like healthcare, finance, and autonomous driving, where information is drawn from multiple sources or modalities such as images, texts, audios, videos. However, effectively managing uncertainty - arising from noise, insufficient evidence, or conflicts between modalities - is crucial for reliable decision-making. Current uncertainty-aware machine learning methods leveraging, for example, evidence averaging, or evidence accumulation underestimate uncertainties in high-conflict scenarios. Moreover, the state-of-the-art evidence averaging strategy is not order invariant and fails to scale to multiple modalities. To address these challenges, we propose a novel multimodal learning method with order-invariant evidence fusion and introduce a conflict-based discounting mechanism that reallocates uncertain mass when unreliable modalities are detected. We provide both theoretical analysis and experimental validation, demonstrating that unlike the previous work, the proposed approach effectively distinguishes between conflicting and non-conflicting samples based on the provided uncertainty estimates, and outperforms the previous models in uncertainty-based conflict detection.

Identifying how much a model {p}_{theta}(Y|X) knows about the stochastic real-world process p(Y|X) it was trained on is important to ensure it avoids producing incorrect or "hallucinated" answers or taking unsafe actions. But this is difficult for generative models because probabilistic predictions do not distinguish between per-response noise (aleatoric uncertainty) and lack of knowledge about the process (epistemic uncertainty), and existing epistemic uncertainty quantification techniques tend to be overconfident when the model underfits. We propose a general strategy for teaching a model to both approximate p(Y|X) and also estimate the remaining gaps between {p}_{theta}(Y|X) and p(Y|X): train it to predict pairs of independent responses drawn from the true conditional distribution, allow it to "cheat" by observing one response while predicting the other, then measure how much it cheats. Remarkably, we prove that being good at cheating (i.e. cheating whenever it improves your prediction) is equivalent to being second-order calibrated, a principled extension of ordinary calibration that allows us to construct provably-correct frequentist confidence intervals for p(Y|X) and detect incorrect responses with high probability. We demonstrate empirically that our approach accurately estimates how much models don't know across ambiguous image classification, (synthetic) language modeling, and partially-observable navigation tasks, outperforming existing techniques.

Existing methods for uncertainty quantification incur massive memory and compute overhead, often requiring multiple models/inferences. Hence they are impractical on ultra-low-power KB-sized TinyML devices. To reduce overhead, prior works have proposed the use of early-exit networks as ensembles to quantify uncertainty in a single forward-pass. However, they still have a prohibitive cost for tinyML. To address these challenges, we propose QUTE, a novel resource-efficient early-exit-assisted ensemble architecture optimized for tinyML models. QUTE adds additional output blocks at the final exit of the base network and distills the knowledge of early-exits into these blocks to create a diverse and lightweight ensemble architecture. Our results show that QUTE outperforms popular prior works, and improves the quality of uncertainty estimates by 6% with 3.1x lower model size on average compared to the most relevant prior work. Furthermore, we demonstrate that QUTE is also effective in detecting co-variate shifted and out-of-distribution inputs, and shows competitive performance relative to G-ODIN, a state-of-the-art generalized OOD detector.

We revisit quantum phase estimation algorithms for the purpose of obtaining the energy levels of many-body Hamiltonians and pay particular attention to the statistical analysis of their outputs. We introduce the mean phase direction of the parent distribution associated with eigenstate inputs as a new post-processing tool. By connecting it with the unknown phase, we find that if used as its direct estimator, it exceeds the accuracy of the standard majority rule using one less bit of resolution, making evident that it can also be inverted to provide unbiased estimation. Moreover, we show how to directly use this quantity to accurately find the energy levels when the initialized state is an eigenstate of the simulated propagator during the whole time evolution, which allows for shallower algorithms. We then use IBM Q hardware to carry out the digital quantum simulation of three toy models: a two-level system, a two-spin Ising model and a two-site Hubbard model at half-filling. Methodologies are provided to implement Trotterization and reduce the variability of results in noisy intermediate scale quantum computers.

Large language models (LLMs) can perform complex reasoning in few- and zero-shot settings by generating intermediate chain of thought (CoT) reasoning steps. Further, each reasoning step can rely on external tools to support computation beyond the core LLM capabilities (e.g. search/running code). Prior work on CoT prompting and tool use typically requires hand-crafting task-specific demonstrations and carefully scripted interleaving of model generations with tool use. We introduce Automatic Reasoning and Tool-use (ART), a framework that uses frozen LLMs to automatically generate intermediate reasoning steps as a program. Given a new task to solve, ART selects demonstrations of multi-step reasoning and tool use from a task library. At test time, ART seamlessly pauses generation whenever external tools are called, and integrates their output before resuming generation. ART achieves a substantial improvement over few-shot prompting and automatic CoT on unseen tasks in the BigBench and MMLU benchmarks, and matches performance of hand-crafted CoT prompts on a majority of these tasks. ART is also extensible, and makes it easy for humans to improve performance by correcting errors in task-specific programs or incorporating new tools, which we demonstrate by drastically improving performance on select tasks with minimal human intervention.

We introduce SafeWork-R1, a cutting-edge multimodal reasoning model that demonstrates the coevolution of capabilities and safety. It is developed by our proposed SafeLadder framework, which incorporates large-scale, progressive, safety-oriented reinforcement learning post-training, supported by a suite of multi-principled verifiers. Unlike previous alignment methods such as RLHF that simply learn human preferences, SafeLadder enables SafeWork-R1 to develop intrinsic safety reasoning and self-reflection abilities, giving rise to safety `aha' moments. Notably, SafeWork-R1 achieves an average improvement of 46.54% over its base model Qwen2.5-VL-72B on safety-related benchmarks without compromising general capabilities, and delivers state-of-the-art safety performance compared to leading proprietary models such as GPT-4.1 and Claude Opus 4. To further bolster its reliability, we implement two distinct inference-time intervention methods and a deliberative search mechanism, enforcing step-level verification. Finally, we further develop SafeWork-R1-InternVL3-78B, SafeWork-R1-DeepSeek-70B, and SafeWork-R1-Qwen2.5VL-7B. All resulting models demonstrate that safety and capability can co-evolve synergistically, highlighting the generalizability of our framework in building robust, reliable, and trustworthy general-purpose AI.

Probabilistic circuits (PCs) are models that allow exact and tractable probabilistic inference. In contrast to neural networks, they are often assumed to be well-calibrated and robust to out-of-distribution (OOD) data. In this paper, we show that PCs are in fact not robust to OOD data, i.e., they don't know what they don't know. We then show how this challenge can be overcome by model uncertainty quantification. To this end, we propose tractable dropout inference (TDI), an inference procedure to estimate uncertainty by deriving an analytical solution to Monte Carlo dropout (MCD) through variance propagation. Unlike MCD in neural networks, which comes at the cost of multiple network evaluations, TDI provides tractable sampling-free uncertainty estimates in a single forward pass. TDI improves the robustness of PCs to distribution shift and OOD data, demonstrated through a series of experiments evaluating the classification confidence and uncertainty estimates on real-world data.

Large reasoning models (LRMs) have recently achieved significant progress in complex reasoning tasks, aided by reinforcement learning with verifiable rewards. However, LRMs often suffer from overthinking, expending excessive computation on simple problems and reducing efficiency. Existing efficient reasoning methods typically require accurate task assessment to preset token budgets or select reasoning modes, which limits their flexibility and reliability. In this work, we revisit the essence of overthinking and identify that encouraging effective steps while penalizing ineffective ones is key to its solution. To this end, we propose a novel rule-based verifiable stepwise reward mechanism (VSRM), which assigns rewards based on the performance of intermediate states in the reasoning trajectory. This approach is intuitive and naturally fits the step-by-step nature of reasoning tasks. We conduct extensive experiments on standard mathematical reasoning benchmarks, including AIME24 and AIME25, by integrating VSRM with PPO and Reinforce++. Results show that our method achieves substantial output length reduction while maintaining original reasoning performance, striking an optimal balance between efficiency and accuracy. Further analysis of overthinking frequency and pass@k score before and after training demonstrates that our approach in deed effectively suppresses ineffective steps and encourages effective reasoning, fundamentally alleviating the overthinking problem. All code will be released upon acceptance.

Some classical uncertainty quantification problems require the estimation of multiple expectations. Estimating all of them accurately is crucial and can have a major impact on the analysis to perform, and standard existing Monte Carlo methods can be costly to do so. We propose here a new procedure based on importance sampling and control variates for estimating more efficiently multiple expectations with the same sample. We first show that there exists a family of optimal estimators combining both importance sampling and control variates, which however cannot be used in practice because they require the knowledge of the values of the expectations to estimate. Motivated by the form of these optimal estimators and some interesting properties, we therefore propose an adaptive algorithm. The general idea is to adaptively update the parameters of the estimators for approaching the optimal ones. We suggest then a quantitative stopping criterion that exploits the trade-off between approaching these optimal parameters and having a sufficient budget left. This left budget is then used to draw a new independent sample from the final sampling distribution, allowing to get unbiased estimators of the expectations. We show how to apply our procedure to sensitivity analysis, by estimating Sobol' indices and quantifying the impact of the input distributions. Finally, realistic test cases show the practical interest of the proposed algorithm, and its significant improvement over estimating the expectations separately.

We explore uncertainty quantification in large language models (LLMs), with the goal to identify when uncertainty in responses given a query is large. We simultaneously consider both epistemic and aleatoric uncertainties, where the former comes from the lack of knowledge about the ground truth (such as about facts or the language), and the latter comes from irreducible randomness (such as multiple possible answers). In particular, we derive an information-theoretic metric that allows to reliably detect when only epistemic uncertainty is large, in which case the output of the model is unreliable. This condition can be computed based solely on the output of the model obtained simply by some special iterative prompting based on the previous responses. Such quantification, for instance, allows to detect hallucinations (cases when epistemic uncertainty is high) in both single- and multi-answer responses. This is in contrast to many standard uncertainty quantification strategies (such as thresholding the log-likelihood of a response) where hallucinations in the multi-answer case cannot be detected. We conduct a series of experiments which demonstrate the advantage of our formulation. Further, our investigations shed some light on how the probabilities assigned to a given output by an LLM can be amplified by iterative prompting, which might be of independent interest.

As robustness verification methods are becoming more precise, training certifiably robust neural networks is becoming ever more relevant. To this end, certified training methods compute and then optimize an upper bound on the worst-case loss over a robustness specification. Curiously, training methods based on the imprecise interval bound propagation (IBP) consistently outperform those leveraging more precise bounding methods. Still, we lack an understanding of the mechanisms making IBP so successful. In this work, we thoroughly investigate these mechanisms by leveraging a novel metric measuring the tightness of IBP bounds. We first show theoretically that, for deep linear models, tightness decreases with width and depth at initialization, but improves with IBP training, given sufficient network width. We, then, derive sufficient and necessary conditions on weight matrices for IBP bounds to become exact and demonstrate that these impose strong regularization, explaining the empirically observed trade-off between robustness and accuracy in certified training. Our extensive experimental evaluation validates our theoretical predictions for ReLU networks, including that wider networks improve performance, yielding state-of-the-art results. Interestingly, we observe that while all IBP-based training methods lead to high tightness, this is neither sufficient nor necessary to achieve high certifiable robustness. This hints at the existence of new training methods that do not induce the strong regularization required for tight IBP bounds, leading to improved robustness and standard accuracy.

Many problems in astrophysics cover multiple orders of magnitude in spatial and temporal scales. While simulating systems that experience rapid changes in these conditions, it is essential to adapt the (time-) step size to capture the behavior of the system during those rapid changes and use a less accurate time step at other, less demanding, moments. We encounter three problems with traditional methods. Firstly, making such changes requires expert knowledge of the astrophysics as well as of the details of the numerical implementation. Secondly, some parameters that determine the time-step size are fixed throughout the simulation, which means that they do not adapt to the rapidly changing conditions of the problem. Lastly, we would like the choice of time-step size to balance accuracy and computation effort. We address these challenges with Reinforcement Learning by training it to select the time-step size dynamically. We use the integration of a system of three equal-mass bodies that move due to their mutual gravity as an example of its application. With our method, the selected integration parameter adapts to the specific requirements of the problem, both in terms of computation time and accuracy while eliminating the expert knowledge needed to set up these simulations. Our method produces results competitive to existing methods and improve the results found with the most commonly-used values of time-step parameter. This method can be applied to other integrators without further retraining. We show that this extrapolation works for variable time-step integrators but does not perform to the desired accuracy for fixed time-step integrators.

Motivation: Ab initio protein docking represents a major challenge for optimizing a noisy and costly "black box"-like function in a high-dimensional space. Despite progress in this field, there is no docking method available for rigorous uncertainty quantification (UQ) of its solution quality (e.g. interface RMSD or iRMSD). Results: We introduce a novel algorithm, Bayesian Active Learning (BAL), for optimization and UQ of such black-box functions and flexible protein docking. BAL directly models the posterior distribution of the global optimum (or native structures for protein docking) with active sampling and posterior estimation iteratively feeding each other. Furthermore, we use complex normal modes to represent a homogeneous Euclidean conformation space suitable for high-dimension optimization and construct funnel-like energy models for encounter complexes. Over a protein docking benchmark set and a CAPRI set including homology docking, we establish that BAL significantly improve against both starting points by rigid docking and refinements by particle swarm optimization, providing for one third targets a top-3 near-native prediction. BAL also generates tight confidence intervals with half range around 25% of iRMSD and confidence level at 85%. Its estimated probability of a prediction being native or not achieves binary classification AUROC at 0.93 and AUPRC over 0.60 (compared to 0.14 by chance); and also found to help ranking predictions. To the best of our knowledge, this study represents the first uncertainty quantification solution for protein docking, with theoretical rigor and comprehensive assessment. Source codes are available at https://github.com/Shen-Lab/BAL.

The quality of many modern machine learning models improves as model complexity increases, an effect that has been quantified, for predictive performance, with the non-monotonic double descent learning curve. Here, we address the overarching question: is there an analogous theory of double descent for models which estimate uncertainty? We provide a partially affirmative and partially negative answer in the setting of Gaussian processes (GP). Under standard assumptions, we prove that higher model quality for optimally-tuned GPs (including uncertainty prediction) under marginal likelihood is realized for larger input dimensions, and therefore exhibits a monotone error curve. After showing that marginal likelihood does not naturally exhibit double descent in the input dimension, we highlight related forms of posterior predictive loss that do exhibit non-monotonicity. Finally, we verify empirically that our results hold for real data, beyond our considered assumptions, and we explore consequences involving synthetic covariates.

Calibrated uncertainty estimates in machine learning are crucial to many fields such as autonomous vehicles, medicine, and weather and climate forecasting. While there is extensive literature on uncertainty calibration for classification, the classification findings do not always translate to regression. As a result, modern models for predicting uncertainty in regression settings typically produce uncalibrated and overconfident estimates. To address these gaps, we present a calibration method for regression settings that does not assume a particular uncertainty distribution over the error: Calibrating Regression Uncertainty Distributions Empirically (CRUDE). CRUDE makes the weaker assumption that error distributions have a constant arbitrary shape across the output space, shifted by predicted mean and scaled by predicted standard deviation. We detail a theoretical connection between CRUDE and conformal inference. Across an extensive set of regression tasks, CRUDE demonstrates consistently sharper, better calibrated, and more accurate uncertainty estimates than state-of-the-art techniques.

Deep Ensembles are a simple, reliable, and effective method of improving both the predictive performance and uncertainty estimates of deep learning approaches. However, they are widely criticised as being computationally expensive, due to the need to deploy multiple independent models. Recent work has challenged this view, showing that for predictive accuracy, ensembles can be more computationally efficient (at inference) than scaling single models within an architecture family. This is achieved by cascading ensemble members via an early-exit approach. In this work, we investigate extending these efficiency gains to tasks related to uncertainty estimation. As many such tasks, e.g. selective classification, are binary classification, our key novel insight is to only pass samples within a window close to the binary decision boundary to later cascade stages. Experiments on ImageNet-scale data across a number of network architectures and uncertainty tasks show that the proposed window-based early-exit approach is able to achieve a superior uncertainty-computation trade-off compared to scaling single models. For example, a cascaded EfficientNet-B2 ensemble is able to achieve similar coverage at 5% risk as a single EfficientNet-B4 with <30% the number of MACs. We also find that cascades/ensembles give more reliable improvements on OOD data vs scaling models up. Code for this work is available at: https://github.com/Guoxoug/window-early-exit.

Chain-of-thought (CoT) reasoning enables large language models (LLMs) to move beyond fast System-1 responses and engage in deliberative System-2 reasoning. However, this comes at the cost of significant inefficiency due to verbose intermediate output. Recent latent-space reasoning methods improve efficiency by operating on hidden states without decoding into language, yet they treat all steps uniformly, failing to distinguish critical deductions from auxiliary steps and resulting in suboptimal use of computational resources. In this paper, we propose System-1.5 Reasoning, an adaptive reasoning framework that dynamically allocates computation across reasoning steps through shortcut paths in latent space. Specifically, System-1.5 Reasoning introduces two types of dynamic shortcuts. The model depth shortcut (DS) adaptively reasons along the vertical depth by early exiting non-critical tokens through lightweight adapter branches, while allowing critical tokens to continue through deeper Transformer layers. The step shortcut (SS) reuses hidden states across the decoding steps to skip trivial steps and reason horizontally in latent space. Training System-1.5 Reasoning involves a two-stage self-distillation process: first distilling natural language CoT into latent-space continuous thought, and then distilling full-path System-2 latent reasoning into adaptive shortcut paths (System-1.5 Reasoning). Experiments on reasoning tasks demonstrate the superior performance of our method. For example, on GSM8K, System-1.5 Reasoning achieves reasoning performance comparable to traditional CoT fine-tuning methods while accelerating inference by over 20x and reducing token generation by 92.31% on average.

Diffusion probabilistic models (DPMs) have demonstrated a very promising ability in high-resolution image synthesis. However, sampling from a pre-trained DPM usually requires hundreds of model evaluations, which is computationally expensive. Despite recent progress in designing high-order solvers for DPMs, there still exists room for further speedup, especially in extremely few steps (e.g., 5~10 steps). Inspired by the predictor-corrector for ODE solvers, we develop a unified corrector (UniC) that can be applied after any existing DPM sampler to increase the order of accuracy without extra model evaluations, and derive a unified predictor (UniP) that supports arbitrary order as a byproduct. Combining UniP and UniC, we propose a unified predictor-corrector framework called UniPC for the fast sampling of DPMs, which has a unified analytical form for any order and can significantly improve the sampling quality over previous methods. We evaluate our methods through extensive experiments including both unconditional and conditional sampling using pixel-space and latent-space DPMs. Our UniPC can achieve 3.87 FID on CIFAR10 (unconditional) and 7.51 FID on ImageNet 256times256 (conditional) with only 10 function evaluations. Code is available at https://github.com/wl-zhao/UniPC

We study the problem of nonepisodic reinforcement learning (RL) for nonlinear dynamical systems, where the system dynamics are unknown and the RL agent has to learn from a single trajectory, i.e., without resets. We propose Nonepisodic Optimistic RL (NeoRL), an approach based on the principle of optimism in the face of uncertainty. NeoRL uses well-calibrated probabilistic models and plans optimistically w.r.t. the epistemic uncertainty about the unknown dynamics. Under continuity and bounded energy assumptions on the system, we provide a first-of-its-kind regret bound of O(Gamma_T T) for general nonlinear systems with Gaussian process dynamics. We compare NeoRL to other baselines on several deep RL environments and empirically demonstrate that NeoRL achieves the optimal average cost while incurring the least regret.

Recently, Zaremba et al. demonstrated that increasing inference-time computation improves robustness in large proprietary reasoning LLMs. In this paper, we first show that smaller-scale, open-source models (e.g., DeepSeek R1, Qwen3, Phi-reasoning) can also benefit from inference-time scaling using a simple budget forcing strategy. More importantly, we reveal and critically examine an implicit assumption in prior work: intermediate reasoning steps are hidden from adversaries. By relaxing this assumption, we identify an important security risk, intuitively motivated and empirically verified as an inverse scaling law: if intermediate reasoning steps become explicitly accessible, increased inference-time computation consistently reduces model robustness. Finally, we discuss practical scenarios where models with hidden reasoning chains are still vulnerable to attacks, such as models with tool-integrated reasoning and advanced reasoning extraction attacks. Our findings collectively demonstrate that the robustness benefits of inference-time scaling depend heavily on the adversarial setting and deployment context. We urge practitioners to carefully weigh these subtle trade-offs before applying inference-time scaling in security-sensitive, real-world applications.

We discuss the numerical solution of initial value problems for varepsilon^2,varphi''+a(x),varphi=0 in the highly oscillatory regime, i.e., with a(x)>0 and 0<varepsilonll 1. We analyze and implement an approximate solution based on the well-known WKB-ansatz. The resulting approximation error is of magnitude O(varepsilon^{N}) where N refers to the truncation order of the underlying asymptotic series. When the optimal truncation order N_{opt} is chosen, the error behaves like O(varepsilon^{-2}exp(-cvarepsilon^{-1})) with some c>0.

We consider the dictionary-based ROM-net (Reduced Order Model) framework [T. Daniel, F. Casenave, N. Akkari, D. Ryckelynck, Model order reduction assisted by deep neural networks (ROM-net), Advanced modeling and Simulation in Engineering Sciences 7 (16), 2020] and summarize the underlying methodologies and their recent improvements. The main contribution of this work is the application of the complete workflow to a real-life industrial model of an elastoviscoplastic high-pressure turbine blade subjected to thermal, centrifugal and pressure loadings, for the quantification of the uncertainty on dual quantities (such as the accumulated plastic strain and the stress tensor), generated by the uncertainty on the temperature loading field. The dictionary-based ROM-net computes predictions of dual quantities of interest for 1008 Monte Carlo draws of the temperature loading field in 2 hours and 48 minutes, which corresponds to a speedup greater than 600 with respect to a reference parallel solver using domain decomposition, with a relative error in the order of 2%. Another contribution of this work consists in the derivation of a meta-model to reconstruct the dual quantities of interest over the complete mesh from their values on the reduced integration points.

Humans have a powerful and mysterious capacity to reason. By working through a series of purely mental steps, we can make inferences we would not be capable of making directly -- despite the fact that we get no additional data from the world. Similarly, when large language models generate a series of intermediate steps (a chain of thought) before answering a question, they often produce better answers than they otherwise would. We investigate why and how chain-of-thought reasoning is useful in language models, testing the hypothesis that reasoning is effective when training data consists of local clusters of variables that influence each other strongly. These training conditions enable the chaining of accurate local inferences in order to estimate relationships between variables that were not seen together in training. We prove that there will exist a "reasoning gap", where reasoning through intermediate variables improves inference, for the simple case of an autoregressive density estimator trained on local samples from a chain-structured probabilistic model. We then test our hypothesis empirically in more complex models, training an autoregressive language model on samples from Bayes nets but only including a subset of variables in each sample. We test language models' ability to match conditional probabilities with and without intermediate reasoning steps, finding that intermediate steps are only helpful when the training data is locally structured with respect to dependencies between variables and that the combination of locally-structured observations and reasoning is much more data-efficient than training on all variables. Our results illustrate how the effectiveness of reasoning step by step is rooted in the local statistical structure of the training data.

Accurate ocean modeling and coastal hazard prediction depend on high-resolution bathymetric data; yet, current worldwide datasets are too coarse for exact numerical simulations. While recent deep learning advances have improved earth observation data resolution, existing methods struggle with the unique challenges of producing detailed ocean floor maps, especially in maintaining physical structure consistency and quantifying uncertainties. This work presents a novel uncertainty-aware mechanism using spatial blocks to efficiently capture local bathymetric complexity based on block-based conformal prediction. Using the Vector Quantized Variational Autoencoder (VQ-VAE) architecture, the integration of this uncertainty quantification framework yields spatially adaptive confidence estimates while preserving topographical features via discrete latent representations. With smaller uncertainty widths in well-characterized areas and appropriately larger bounds in areas of complex seafloor structures, the block-based design adapts uncertainty estimates to local bathymetric complexity. Compared to conventional techniques, experimental results over several ocean regions show notable increases in both reconstruction quality and uncertainty estimation reliability. This framework increases the reliability of bathymetric reconstructions by preserving structural integrity while offering spatially adaptive uncertainty estimates, so opening the path for more solid climate modeling and coastal hazard assessment.

In recent years, large language models (LLMs) have made significant progress in code intelligence, yet systematically evaluating their code understanding and reasoning abilities remains challenging. Mainstream benchmarks such as HumanEval and MBPP primarily assess functional correctness, while reasoning benchmarks like CRUXEVAL are limited to single-function, low-complexity scenarios. As a result, advanced models achieve nearly saturated scores, limiting their discriminative power. To address this, we present STEPWISE-CODEX-Bench (SX-Bench), a novel benchmark designed for complex multi-function understanding and fine-grained execution reasoning. SX-Bench features tasks involving collaboration among multiple sub-functions (e.g., chained calls, nested loops), shifting evaluation towards overall control and data flow modeling. It defines "computation steps" as the minimal execution unit and requires models to predict the total number of steps in reasoning tasks, thereby assessing a model's in-depth understanding of dynamic execution beyond simple I/O matching. Evaluation on over 20 mainstream models (including 14 reasoning-enhanced models) demonstrates that SX-Bench is highly discriminative: even the state-of-the-art OpenAI-O3 achieves only 78.37 percent accuracy on Hard-Reasoning tasks, much lower than its saturated scores on previous benchmarks, thereby revealing bottlenecks in complex and fine-grained reasoning. We also release an automated pipeline combining program synthesis, symbolic execution, and LLM-aided validation for efficient benchmark generation and quality assurance. SX-Bench advances code evaluation from "single-function verification" to "multi-function dynamic reasoning," providing a key tool for the in-depth assessment of advanced code intelligence models.

Large Language Models (LLMs) using Chain-of-Thought (CoT) prompting excel at complex reasoning but generate verbose thought processes with considerable redundancy, leading to increased inference costs and reduced efficiency. We introduce a novel CoT compression framework based on step entropy, a metric that quantifies the informational contribution of individual reasoning steps to identify redundancy. Through theoretical analysis and extensive empirical validation on mathematical reasoning benchmarks, we demonstrate that steps with low entropy are indeed highly redundant. Our experiments reveal that an astonishing 80\% of low-entropy intermediate steps can be pruned with minor degradation in the final answer accuracy across DeepSeek-R1-7B, 14B and Qwen3-8B. This finding sharply contrasts with random or high-entropy pruning, which severely impairs reasoning performance. Building on this, we propose a novel two-stage training strategy combining Supervised Fine-Tuning (SFT) and Group Relative Policy Optimization (GRPO) reinforcement learning. This approach enables LLMs to autonomously learn to generate compressed COTs during inference by strategically incorporating [SKIP] tokens. Our method significantly enhances LLM inference efficiency while rigorously preserving accuracy, offering profound implications for practical LLM deployment and a deeper understanding of reasoning structures.

In machine learning applications, it is well known that carefully designed learning rate (step size) schedules can significantly improve the convergence of commonly used first-order optimization algorithms. Therefore how to set step size adaptively becomes an important research question. A popular and effective method is the Polyak step size, which sets step size adaptively for gradient descent or stochastic gradient descent without the need to estimate the smoothness parameter of the objective function. However, there has not been a principled way to generalize the Polyak step size for algorithms with momentum accelerations. This paper presents a general framework to set the learning rate adaptively for first-order optimization methods with momentum, motivated by the derivation of Polyak step size. It is shown that the resulting methods are much less sensitive to the choice of momentum parameter and may avoid the oscillation of the heavy-ball method on ill-conditioned problems. These adaptive step sizes are further extended to the stochastic settings, which are attractive choices for stochastic gradient descent with momentum. Our methods are demonstrated to be more effective for stochastic gradient methods than prior adaptive step size algorithms in large-scale machine learning tasks.

Best-of-N decoding methods instruct large language models (LLMs) to generate multiple solutions, score each using a scoring function, and select the highest scored as the final answer to mathematical reasoning problems. However, this repeated independent process often leads to the same mistakes, making the selected solution still incorrect. We propose a novel prompting method named Stepwise Correction (StepCo) that helps LLMs identify and revise incorrect steps in their generated reasoning paths. It iterates verification and revision phases that employ a process-supervised verifier. The verify-then-revise process not only improves answer correctness but also reduces token consumption with fewer paths needed to generate. With StepCo, a series of LLMs demonstrate exceptional performance. Notably, using GPT-4o as the backend LLM, StepCo achieves an average accuracy of 94.1 across eight datasets, significantly outperforming the state-of-the-art Best-of-N method by +2.4, while reducing token consumption by 77.8%.

Offline reinforcement learning enables agents to leverage large pre-collected datasets of environment transitions to learn control policies, circumventing the need for potentially expensive or unsafe online data collection. Significant progress has been made recently in offline model-based reinforcement learning, approaches which leverage a learned dynamics model. This typically involves constructing a probabilistic model, and using the model uncertainty to penalize rewards where there is insufficient data, solving for a pessimistic MDP that lower bounds the true MDP. Existing methods, however, exhibit a breakdown between theory and practice, whereby pessimistic return ought to be bounded by the total variation distance of the model from the true dynamics, but is instead implemented through a penalty based on estimated model uncertainty. This has spawned a variety of uncertainty heuristics, with little to no comparison between differing approaches. In this paper, we compare these heuristics, and design novel protocols to investigate their interaction with other hyperparameters, such as the number of models, or imaginary rollout horizon. Using these insights, we show that selecting these key hyperparameters using Bayesian Optimization produces superior configurations that are vastly different to those currently used in existing hand-tuned state-of-the-art methods, and result in drastically stronger performance.

Tree search has become as a representative framework for test-time reasoning with large language models (LLMs), exemplified by methods such as Tree-of-Thought and Monte Carlo Tree Search that explore multiple reasoning paths. However, it remains difficult to provide instant and reliable quantitative assessments of intermediate reasoning step quality, and extensive path exploration is computationally costly. To address this, we propose Mutual Information Tree Search (MITS), a novel framework that guides reasoning with information-theoretic principles. MITS introduces an effective scoring function based on pointwise mutual information (PMI), which enables step-wise evaluation of reasoning paths and search tree expansion via beam search without expensive look-ahead simulations, achieving superior reasoning performances while maintaining computational efficiency. The framework is complemented by an entropy-based dynamic sampling strategy that adaptively allocates computational resources to uncertain reasoning steps where exploration is most beneficial. For final prediction, MITS employs a weighted voting scheme that combines PMI scores with prediction consensus. Through comprehensive experiments on diverse reasoning benchmarks, MITS consistently surpasses baseline methods, establishing a principled and efficient framework for LLM reasoning.

Despite recent advances in AI, the development of systems capable of executing complex, multi-step reasoning tasks involving multiple tools remains a significant challenge. Current benchmarks fall short in capturing the real-world complexity of tool-use reasoning, where verifying the correctness of not only the final answer but also the intermediate steps is important for evaluation, development, and identifying failures during inference time. To bridge this gap, we introduce ToolComp, a comprehensive benchmark designed to evaluate multi-step tool-use reasoning. ToolComp is developed through a collaboration between models and human annotators, featuring human-edited/verified prompts, final answers, and process supervision labels, allowing for the evaluation of both final outcomes and intermediate reasoning. Evaluation across six different model families demonstrates the challenging nature of our dataset, with the majority of models achieving less than 50% accuracy. Additionally, we generate synthetic training data to compare the performance of outcome-supervised reward models (ORMs) with process-supervised reward models (PRMs) to assess their ability to improve complex tool-use reasoning as evaluated by ToolComp. Our results show that PRMs generalize significantly better than ORMs, achieving a 19% and 11% improvement in rank@1 accuracy for ranking base and fine-tuned model trajectories, respectively. These findings highlight the critical role of process supervision in both the evaluation and training of AI models, paving the way for more robust and capable systems in complex, multi-step tool-use tasks.

We study uncertainty quantification for partial differential equations subject to domain uncertainty. We parameterize the random domain using the model recently considered by Chernov and Le (2024) as well as Harbrecht, Schmidlin, and Schwab (2024) in which the input random field is assumed to belong to a Gevrey smoothness class. This approach has the advantage of being substantially more general than models which assume a particular parametric representation of the input random field such as a Karhunen-Loeve series expansion. We consider both the Poisson equation as well as the heat equation and design randomly shifted lattice quasi-Monte Carlo (QMC) cubature rules for the computation of the expected solution under domain uncertainty. We show that these QMC rules exhibit dimension-independent, essentially linear cubature convergence rates in this framework. In addition, we complete the error analysis by taking into account the approximation errors incurred by dimension truncation of the random input field and finite element discretization. Numerical experiments are presented to confirm the theoretical rates.

Quantitative tools are increasingly appealing for decision support in healthcare, driven by the growing capabilities of advanced AI systems. However, understanding the predictive uncertainties surrounding a tool's output is crucial for decision-makers to ensure reliable and transparent decisions. In this paper, we present a case study on pulmonary nodule detection for lung cancer screening, enhancing an advanced detection model with an uncertainty quantification technique called conformal risk control (CRC). We demonstrate that prediction sets with conformal guarantees are attractive measures of predictive uncertainty in the safety-critical healthcare domain, allowing end-users to achieve arbitrary validity by trading off false positives and providing formal statistical guarantees on model performance. Among ground-truth nodules annotated by at least three radiologists, our model achieves a sensitivity that is competitive with that generally achieved by individual radiologists, with a slight increase in false positives. Furthermore, we illustrate the risks of using off-the-shelve prediction models when faced with ontological uncertainty, such as when radiologists disagree on what constitutes the ground truth on pulmonary nodules.

The estimation of repeatedly nested expectations is a challenging task that arises in many real-world systems. However, existing methods generally suffer from high computational costs when the number of nestings becomes large. Fix any non-negative integer D for the total number of nestings. Standard Monte Carlo methods typically cost at least O(varepsilon^{-(2+D)}) and sometimes O(varepsilon^{-2(1+D)}) to obtain an estimator up to varepsilon-error. More advanced methods, such as multilevel Monte Carlo, currently only exist for D = 1. In this paper, we propose a novel Monte Carlo estimator called READ, which stands for "Recursive Estimator for Arbitrary Depth.'' Our estimator has an optimal computational cost of O(varepsilon^{-2}) for every fixed D under suitable assumptions, and a nearly optimal computational cost of O(varepsilon^{-2(1 + delta)}) for any 0 < delta < frac12 under much more general assumptions. Our estimator is also unbiased, which makes it easy to parallelize. The key ingredients in our construction are an observation of the problem's recursive structure and the recursive use of the randomized multilevel Monte Carlo method.

Molecular dynamics (MD) simulations play a crucial role in scientific research. Yet their computational cost often limits the timescales and system sizes that can be explored. Most data-driven efforts have been focused on reducing the computational cost of accurate interatomic forces required for solving the equations of motion. Despite their success, however, these machine learning interatomic potentials (MLIPs) are still bound to small time-steps. In this work, we introduce TrajCast, a transferable and data-efficient framework based on autoregressive equivariant message passing networks that directly updates atomic positions and velocities lifting the constraints imposed by traditional numerical integration. We benchmark our framework across various systems, including a small molecule, crystalline material, and bulk liquid, demonstrating excellent agreement with reference MD simulations for structural, dynamical, and energetic properties. Depending on the system, TrajCast allows for forecast intervals up to 30times larger than traditional MD time-steps, generating over 15 ns of trajectory data per day for a solid with more than 4,000 atoms. By enabling efficient large-scale simulations over extended timescales, TrajCast can accelerate materials discovery and explore physical phenomena beyond the reach of traditional simulations and experiments. An open-source implementation of TrajCast is accessible under https://github.com/IBM/trajcast.

We present a modular semantic account of Bayesian inference algorithms for probabilistic programming languages, as used in data science and machine learning. Sophisticated inference algorithms are often explained in terms of composition of smaller parts. However, neither their theoretical justification nor their implementation reflects this modularity. We show how to conceptualise and analyse such inference algorithms as manipulating intermediate representations of probabilistic programs using higher-order functions and inductive types, and their denotational semantics. Semantic accounts of continuous distributions use measurable spaces. However, our use of higher-order functions presents a substantial technical difficulty: it is impossible to define a measurable space structure over the collection of measurable functions between arbitrary measurable spaces that is compatible with standard operations on those functions, such as function application. We overcome this difficulty using quasi-Borel spaces, a recently proposed mathematical structure that supports both function spaces and continuous distributions. We define a class of semantic structures for representing probabilistic programs, and semantic validity criteria for transformations of these representations in terms of distribution preservation. We develop a collection of building blocks for composing representations. We use these building blocks to validate common inference algorithms such as Sequential Monte Carlo and Markov Chain Monte Carlo. To emphasize the connection between the semantic manipulation and its traditional measure theoretic origins, we use Kock's synthetic measure theory. We demonstrate its usefulness by proving a quasi-Borel counterpart to the Metropolis-Hastings-Green theorem.

Recent advancements in large reasoning models (LRMs) have demonstrated the effectiveness of scaling test-time computation to enhance reasoning capabilities in multiple tasks. However, LRMs typically suffer from "overthinking" problems, where models generate significantly redundant reasoning steps while bringing limited performance gains. Existing work relies on fine-tuning to mitigate overthinking, which requires additional data, unconventional training setups, risky safety misalignment, and poor generalization. Through empirical analysis, we reveal an important characteristic of LRM behaviors that placing external CoTs generated by smaller models between the thinking token (<think> and </think>) can effectively manipulate the model to generate fewer thoughts. Building on these insights, we propose a simple yet efficient pipeline, ThoughtMani, to enable LRMs to bypass unnecessary intermediate steps and reduce computational costs significantly. We conduct extensive experiments to validate the utility and efficiency of ThoughtMani. For instance, when applied to QwQ-32B on the LiveBench/Code dataset, ThoughtMani keeps the original performance and reduces output token counts by approximately 30%, with little overhead from the CoT generator. Furthermore, we find that ThoughtMani enhances safety alignment by an average of 10%. Since model vendors typically serve models of different sizes simultaneously, ThoughtMani provides an effective way to construct more efficient and accessible LRMs for real-world applications.

Diffusion probabilistic models (DPMs) have achieved impressive success in visual generation. While, they suffer from slow inference speed due to iterative sampling. Employing fewer sampling steps is an intuitive solution, but this will also introduces discretization error. Existing fast samplers make inspiring efforts to reduce discretization error through the adoption of high-order solvers, potentially reaching a plateau in terms of optimization. This raises the question: can the sampling process be accelerated further? In this paper, we re-examine the nature of sampling errors, discerning that they comprise two distinct elements: the widely recognized discretization error and the less explored approximation error. Our research elucidates the dynamics between these errors and the step by implementing a dual-error disentanglement strategy. Building on these foundations, we introduce an unified and training-free acceleration framework, DualFast, designed to enhance the speed of DPM sampling by concurrently accounting for both error types, thereby minimizing the total sampling error. DualFast is seamlessly compatible with existing samplers and significantly boost their sampling quality and speed, particularly in extremely few sampling steps. We substantiate the effectiveness of our framework through comprehensive experiments, spanning both unconditional and conditional sampling domains, across both pixel-space and latent-space DPMs.

We present an open-source database of superconducting quantum device designs that may be used as the starting point for customized devices. Each design can be generated programmatically using the open-source Qiskit Metal package, and simulated using finite-element electromagnetic solvers. We present a robust workflow for achieving high accuracy on design simulations. Many designs in the database are experimentally validated, showing excellent agreement between simulated and measured parameters. Our database includes a front-end interface that allows users to generate ``best-guess'' designs based on desired circuit parameters. This project lowers the barrier to entry for research groups seeking to make a new class of devices by providing them a well-characterized starting point from which to refine their designs.

Diffusion probabilistic models (DPMs) have achieved impressive success in high-resolution image synthesis, especially in recent large-scale text-to-image generation applications. An essential technique for improving the sample quality of DPMs is guided sampling, which usually needs a large guidance scale to obtain the best sample quality. The commonly-used fast sampler for guided sampling is DDIM, a first-order diffusion ODE solver that generally needs 100 to 250 steps for high-quality samples. Although recent works propose dedicated high-order solvers and achieve a further speedup for sampling without guidance, their effectiveness for guided sampling has not been well-tested before. In this work, we demonstrate that previous high-order fast samplers suffer from instability issues, and they even become slower than DDIM when the guidance scale grows large. To further speed up guided sampling, we propose DPM-Solver++, a high-order solver for the guided sampling of DPMs. DPM-Solver++ solves the diffusion ODE with the data prediction model and adopts thresholding methods to keep the solution matches training data distribution. We further propose a multistep variant of DPM-Solver++ to address the instability issue by reducing the effective step size. Experiments show that DPM-Solver++ can generate high-quality samples within only 15 to 20 steps for guided sampling by pixel-space and latent-space DPMs.

Reliable probability estimation is of crucial importance in many real-world applications where there is inherent (aleatoric) uncertainty. Probability-estimation models are trained on observed outcomes (e.g. whether it has rained or not, or whether a patient has died or not), because the ground-truth probabilities of the events of interest are typically unknown. The problem is therefore analogous to binary classification, with the difference that the objective is to estimate probabilities rather than predicting the specific outcome. This work investigates probability estimation from high-dimensional data using deep neural networks. There exist several methods to improve the probabilities generated by these models but they mostly focus on model (epistemic) uncertainty. For problems with inherent uncertainty, it is challenging to evaluate performance without access to ground-truth probabilities. To address this, we build a synthetic dataset to study and compare different computable metrics. We evaluate existing methods on the synthetic data as well as on three real-world probability estimation tasks, all of which involve inherent uncertainty: precipitation forecasting from radar images, predicting cancer patient survival from histopathology images, and predicting car crashes from dashcam videos. We also give a theoretical analysis of a model for high-dimensional probability estimation which reproduces several of the phenomena evinced in our experiments. Finally, we propose a new method for probability estimation using neural networks, which modifies the training process to promote output probabilities that are consistent with empirical probabilities computed from the data. The method outperforms existing approaches on most metrics on the simulated as well as real-world data.

Missing instances in time series data impose a significant challenge to deep learning models, particularly in regression tasks. In the Earth Observation field, satellite failure or cloud occlusion frequently results in missing time-steps, introducing uncertainties in the predicted output and causing a decline in predictive performance. While many studies address missing time-steps through data augmentation to improve model robustness, the uncertainty arising at the input level is commonly overlooked. To address this gap, we introduce Monte Carlo Temporal Dropout (MC-TD), a method that explicitly accounts for input-level uncertainty by randomly dropping time-steps during inference using a predefined dropout ratio, thereby simulating the effect of missing data. To bypass the need for costly searches for the optimal dropout ratio, we extend this approach with Monte Carlo Concrete Temporal Dropout (MC-ConcTD), a method that learns the optimal dropout distribution directly. Both MC-TD and MC-ConcTD are applied during inference, leveraging Monte Carlo sampling for uncertainty quantification. Experiments on three EO time-series datasets demonstrate that MC-ConcTD improves predictive performance and uncertainty calibration compared to existing approaches. Additionally, we highlight the advantages of adaptive dropout tuning over manual selection, making uncertainty quantification more robust and accessible for EO applications.

Large Language Models (LLMs) have achieved impressive performance on reasoning-intensive tasks, yet optimizing their reasoning efficiency remains an open challenge. While Test-Time Scaling (TTS) improves reasoning quality, it often leads to overthinking, wasting tokens on redundant computations. This work investigates how to efficiently and adaptively guide LLM test-time scaling without additional training. Inspired by the concept of momentum in physics, we propose Momentum Uncertainty-guided Reasoning (MUR), which dynamically allocates thinking budgets to critical reasoning steps by tracking and aggregating stepwise uncertainty over time. To support flexible inference-time control, we introduce gamma-control, a simple mechanism that tunes the reasoning budget via a single hyperparameter. We provide in-depth theoretical proof to support the superiority of MUR in terms of stability and biases. MUR is comprehensively evaluated against various TTS methods across four challenging benchmarks (MATH-500, AIME24, AIME25, and GPQA-diamond) using different sizes of recent Qwen3 models (1.7B, 4B, and 8B). Results demonstrate that MUR reduces computation by over 50% on average while improving accuracy by 0.62-3.37%.

Pretrained large language models (LLMs) are increasingly utilized across a wide range of natural language processing (NLP) tasks due to their impressive capabilities as few-shot learners. Recent techniques, such as chain-of-thought (CoT) prompting, have significantly advanced multi-step reasoning by introducing step-by-step decomposition, achieving state-of-the-art results on complex reasoning benchmarks. However, these approaches often rely on static prompting templates that do not adapt to task complexity or errors during the reasoning process. In this work, we introduce Adaptive Prompting, a dynamic and iterative framework designed to enhance reasoning by incorporating real-time adjustments to prompt structures and validation mechanisms.Experimental results demonstrate that Adaptive Prompting significantly improves performance on diverse reasoning benchmarks, including arithmetic reasoning (GSM8K, MultiArith), logical reasoning and commonsense tasks, achieving substantial accuracy gains compared to static prompting baselines. By integrating guided prompts, intermediate validation, and self-corrective steps, our approach enables smaller models to achieve competitive performance with larger counterparts, such as GPT-4, while maintaining computational efficiency. The framework achieves this without requiring fine-tuning or task-specific training data, highlighting the untapped potential of iterative reasoning methods.

Computing the numerical solution to high-dimensional tensor differential equations can lead to prohibitive computational costs and memory requirements. To reduce the memory and computational footprint, dynamical low-rank approximation (DLRA) has proven to be a promising approach. DLRA represents the solution as a low-rank tensor factorization and evolves the resulting low-rank factors in time. A central challenge in DLRA is to find time integration schemes that are robust to the arising small singular values. A robust parallel basis update & Galerkin integrator, which simultaneously evolves all low-rank factors, has recently been derived for matrix differential equations. This work extends the parallel low-rank matrix integrator to Tucker tensors and general tree tensor networks, yielding an algorithm in which all bases and connecting tensors are evolved in parallel over a time step. We formulate the algorithm, provide a robust error bound, and demonstrate the efficiency of the new integrators for problems in quantum many-body physics, uncertainty quantification, and radiative transfer.

Visual-Interleaved Chain-of-Thought (VI-CoT) enables MLLMs to continually update their understanding and decisions based on step-wise intermediate visual states (IVS), much like a human would, which demonstrates impressive success in various tasks, thereby leading to emerged advancements in related benchmarks. Despite promising progress, current benchmarks provide models with relatively fixed IVS, rather than free-style IVS, whch might forcibly distort the original thinking trajectories, failing to evaluate their intrinsic reasoning capabilities. More importantly, existing benchmarks neglect to systematically explore the impact factors that IVS would impart to untamed reasoning performance. To tackle above gaps, we introduce a specialized benchmark termed ViC-Bench, consisting of four representive tasks: maze navigation, jigsaw puzzle, embodied long-horizon planning, and complex counting, where each task has dedicated free-style IVS generation pipeline supporting function calls. To systematically examine VI-CoT capability, we propose a thorough evaluation suite incorporating a progressive three-stage strategy with targeted new metrics. Besides, we establish Incremental Prompting Information Injection (IPII) strategy to ablatively explore the prompting factors for VI-CoT. We extensively conduct evaluations for 18 advanced MLLMs, revealing key insights into their VI-CoT capability. Our proposed benchmark is publicly open at Huggingface.

The study demonstrates the capabilities of a vector-based approach for calculating stoichiometric coefficients in chemical equations, using black powder as an illustrative example. A method is proposed for selecting and constraining intermediate interactions between reactants, as well as for identifying final products. It is shown that even a small number of components can lead to a large number of final and intermediate products. Through concrete calculations, a correlation is established between the number of possible chemical equations and the number of reactants. A methodology is proposed for computing all possible chemical equations within a reaction system for arbitrary component ratios, enabling the derivation of all feasible chemical reactions. Additionally, a method is developed for calculating the chemical composition for a fixed set of reactants, allowing for the evaluation of the set of products resulting from all possible chemical interactions given a specified initial composition.

We revisit the noisy binary search model of Karp and Kleinberg, in which we have n coins with unknown probabilities p_i that we can flip. The coins are sorted by increasing p_i, and we would like to find where the probability crosses (to within varepsilon) of a target value tau. This generalized the fixed-noise model of Burnashev and Zigangirov , in which p_i = 1{2} pm varepsilon, to a setting where coins near the target may be indistinguishable from it. Karp and Kleinberg showed that Theta(1{varepsilon^2} log n) samples are necessary and sufficient for this task. We produce a practical algorithm by solving two theoretical challenges: high-probability behavior and sharp constants. We give an algorithm that succeeds with probability 1-delta from \[ 1{C_{\tau, \varepsilon}} \cdot \left(\lg n + O(\log^{2/3} n \log^{1/3} 1{\delta} + \log 1{\delta})\right) \] samples, where C_{tau, varepsilon} is the optimal such constant achievable. For delta > n^{-o(1)} this is within 1 + o(1) of optimal, and for delta ll 1 it is the first bound within constant factors of optimal.

Recent years have witnessed the rapid progress and broad application of diffusion probabilistic models (DPMs). Sampling from DPMs can be viewed as solving an ordinary differential equation (ODE). Despite the promising performance, the generation of DPMs usually consumes much time due to the large number of function evaluations (NFE). Though recent works have accelerated the sampling to around 20 steps with high-order solvers, the sample quality with less than 10 NFE can still be improved. In this paper, we propose a unified sampling framework (USF) to study the optional strategies for solver. Under this framework, we further reveal that taking different solving strategies at different timesteps may help further decrease the truncation error, and a carefully designed solver schedule has the potential to improve the sample quality by a large margin. Therefore, we propose a new sampling framework based on the exponential integral formulation that allows free choices of solver strategy at each step and design specific decisions for the framework. Moreover, we propose S^3, a predictor-based search method that automatically optimizes the solver schedule to get a better time-quality trade-off of sampling. We demonstrate that S^3 can find outstanding solver schedules which outperform the state-of-the-art sampling methods on CIFAR-10, CelebA, ImageNet, and LSUN-Bedroom datasets. Specifically, we achieve 2.69 FID with 10 NFE and 6.86 FID with 5 NFE on CIFAR-10 dataset, outperforming the SOTA method significantly. We further apply S^3 to Stable-Diffusion model and get an acceleration ratio of 2times, showing the feasibility of sampling in very few steps without retraining the neural network.

Recently, a series of diffusion-aware distillation algorithms have emerged to alleviate the computational overhead associated with the multi-step inference process of Diffusion Models (DMs). Current distillation techniques often dichotomize into two distinct aspects: i) ODE Trajectory Preservation; and ii) ODE Trajectory Reformulation. However, these approaches suffer from severe performance degradation or domain shifts. To address these limitations, we propose Hyper-SD, a novel framework that synergistically amalgamates the advantages of ODE Trajectory Preservation and Reformulation, while maintaining near-lossless performance during step compression. Firstly, we introduce Trajectory Segmented Consistency Distillation to progressively perform consistent distillation within pre-defined time-step segments, which facilitates the preservation of the original ODE trajectory from a higher-order perspective. Secondly, we incorporate human feedback learning to boost the performance of the model in a low-step regime and mitigate the performance loss incurred by the distillation process. Thirdly, we integrate score distillation to further improve the low-step generation capability of the model and offer the first attempt to leverage a unified LoRA to support the inference process at all steps. Extensive experiments and user studies demonstrate that Hyper-SD achieves SOTA performance from 1 to 8 inference steps for both SDXL and SD1.5. For example, Hyper-SDXL surpasses SDXL-Lightning by +0.68 in CLIP Score and +0.51 in Aes Score in the 1-step inference.

Recent thinking models solve complex reasoning tasks by scaling test-time compute, but this scaling must be allocated in line with task difficulty. On one hand, short reasoning (underthinking) leads to errors on harder problems that require extended reasoning steps; but, excessively long reasoning (overthinking) can be token-inefficient, generating unnecessary steps even after reaching a correct intermediate solution. We refer to this as under-adaptivity, where the model fails to modulate its response length appropriately given problems of varying difficulty. To address under-adaptivity and strike a balance between under- and overthinking, we propose TRAAC (Think Right with Adaptive, Attentive Compression), an online post-training RL method that leverages the model's self-attention over a long reasoning trajectory to identify important steps and prune redundant ones. TRAAC also estimates difficulty and incorporates it into training rewards, thereby learning to allocate reasoning budget commensurate with example difficulty. Our approach improves accuracy, reduces reasoning steps, and enables adaptive thinking compared to base models and other RL baselines. Across a variety of tasks (AIME, AMC, GPQA-D, BBEH), TRAAC (Qwen3-4B) achieves an average absolute accuracy gain of 8.4% with a relative reduction in reasoning length of 36.8% compared to the base model, and a 7.9% accuracy gain paired with a 29.4% length drop compared to the best RL baseline. TRAAC also shows strong generalization: although our models are trained on math datasets, they show accuracy and efficiency gains on out-of-distribution non-math datasets like GPQA-D, BBEH, and OptimalThinkingBench. Our analysis further verifies that TRAAC provides fine-grained adjustments to thinking budget based on difficulty and that a combination of task-difficulty calibration and attention-based compression yields gains across diverse tasks.

Large Language Models (LLMs) have shown outstanding performance across wide range of downstream tasks. This competency is attributed to their substantial parameter size and pre-training on extensive corpus. Moreover, LLMs have exhibited enhanced reasoning capabilities in tackling complex reasoning tasks, owing to the utilization of a method named ``Chain-of-Thought (CoT) prompting''. This method is designed to generate intermediate reasoning steps that guide the inference of the final answer. However, it is essential to highlight that these advanced reasoning abilities appear to emerge in models with a minimum of 10 billion parameters, thereby limiting its efficacy in situations where computational resources are constrained. In this paper, we investigate the possibility of transferring the reasoning capabilities of LLMs to smaller models via knowledge distillation. Specifically, we propose Sci-CoT, a two-stage framework that separates the processes of generating rationales and inferring answers. This method enables a more efficient use of rationales during the answer inference stage, leading to improved performance on scientific question-answering tasks. Utilizing Sci-CoT, our 80-million parameter model is able to exceed the performance of BLOOM-176B in the ARC-Easy dataset under the few shot setting.

Recent large language models (LLMs) have witnessed significant advancement in various tasks, including mathematical reasoning and theorem proving. As these two tasks require strict and formal multi-step inference, they are appealing domains for exploring the reasoning ability of LLMs but still face important challenges. Previous studies such as Chain-of-Thought (CoT) have revealed the effectiveness of intermediate steps guidance. However, such step-wise annotation requires heavy labor, leading to insufficient training steps for current benchmarks. To fill this gap, this work introduces MUSTARD, a data generation framework that masters uniform synthesis of theorem and proof data of high quality and diversity. MUSTARD synthesizes data in three stages: (1) It samples a few mathematical concept seeds as the problem category. (2) Then, it prompts a generative language model with the sampled concepts to obtain both the problems and their step-wise formal solutions. (3) Lastly, the framework utilizes a proof assistant (e.g., Lean Prover) to filter the valid proofs. With the proposed MUSTARD, we present a theorem-and-proof benchmark MUSTARDSAUCE with 5,866 valid data points. Each data point contains an informal statement, an informal proof, and a translated formal proof that passes the prover validation. We perform extensive analysis and demonstrate that MUSTARD generates validated high-quality step-by-step data. We further apply the MUSTARDSAUCE for fine-tuning smaller language models. The fine-tuned Llama 2-7B achieves a 15.41% average relative performance gain in automated theorem proving, and 8.18% in math word problems. Codes and data are available at https://github.com/Eleanor-H/MUSTARD.

Recently, a new Continual Learning (CL) paradigm was presented to control catastrophic forgetting, called Interval Continual Learning (InterContiNet), which relies on enforcing interval constraints on the neural network parameter space. Unfortunately, InterContiNet training is challenging due to the high dimensionality of the weight space, making intervals difficult to manage. To address this issue, we introduce HyperInterval, a technique that employs interval arithmetic within the embedding space and utilizes a hypernetwork to map these intervals to the target network parameter space. We train interval embeddings for consecutive tasks and train a hypernetwork to transform these embeddings into weights of the target network. An embedding for a given task is trained along with the hypernetwork, preserving the response of the target network for the previous task embeddings. Interval arithmetic works with a more manageable, lower-dimensional embedding space rather than directly preparing intervals in a high-dimensional weight space. Our model allows faster and more efficient training. Furthermore, HyperInterval maintains the guarantee of not forgetting. At the end of training, we can choose one universal embedding to produce a single network dedicated to all tasks. In such a framework, hypernetwork is used only for training and can be seen as a meta-trainer. HyperInterval obtains significantly better results than InterContiNet and gives SOTA results on several benchmarks.

Reliable estimation of predictive uncertainty is crucial for machine learning applications, particularly in high-stakes scenarios where hedging against risks is essential. Despite its significance, there is no universal agreement on how to best quantify predictive uncertainty. In this work, we revisit core concepts to propose a framework for information-theoretic measures of predictive uncertainty. Our proposed framework categorizes predictive uncertainty measures according to two factors: (I) The predicting model (II) The approximation of the true predictive distribution. Examining all possible combinations of these two factors, we derive a set of predictive uncertainty measures that includes both known and newly introduced ones. We extensively evaluate these measures across a broad set of tasks, identifying conditions under which certain measures excel. Our findings show the importance of aligning the choice of uncertainty measure with the predicting model on in-distribution (ID) data, the limitations of epistemic uncertainty measures for out-of-distribution (OOD) data, and that the disentanglement between measures varies substantially between ID and OOD data. Together, these insights provide a more comprehensive understanding of predictive uncertainty measures, revealing their implicit assumptions and relationships.

Conventional uncertainty-aware temporal difference (TD) learning methods often rely on simplistic assumptions, typically including a zero-mean Gaussian distribution for TD errors. Such oversimplification can lead to inaccurate error representations and compromised uncertainty estimation. In this paper, we introduce a novel framework for generalized Gaussian error modeling in deep reinforcement learning, applicable to both discrete and continuous control settings. Our framework enhances the flexibility of error distribution modeling by incorporating additional higher-order moment, particularly kurtosis, thereby improving the estimation and mitigation of data-dependent noise, i.e., aleatoric uncertainty. We examine the influence of the shape parameter of the generalized Gaussian distribution (GGD) on aleatoric uncertainty and provide a closed-form expression that demonstrates an inverse relationship between uncertainty and the shape parameter. Additionally, we propose a theoretically grounded weighting scheme to fully leverage the GGD. To address epistemic uncertainty, we enhance the batch inverse variance weighting by incorporating bias reduction and kurtosis considerations, resulting in improved robustness. Extensive experimental evaluations using policy gradient algorithms demonstrate the consistent efficacy of our method, showcasing significant performance improvements.

The 100 MW cryogenic liquid oxygen/hydrogen multi-injector combustor BKD operated by the DLR Institute of Space Propulsion is a research platform that allows the study of thermoacoustic instabilities under realistic conditions, representative of small upper stage rocket engines. We use data from BKD experimental campaigns in which the static chamber pressure and fuel-oxidizer ratio are varied such that the first tangential mode of the combustor is excited under some conditions. We train an autoregressive Bayesian neural network model to forecast the amplitude of the dynamic pressure time series, inputting multiple sensor measurements (injector pressure/ temperature measurements, static chamber pressure, high-frequency dynamic pressure measurements, high-frequency OH* chemiluminescence measurements) and future flow rate control signals. The Bayesian nature of our algorithms allows us to work with a dataset whose size is restricted by the expense of each experimental run, without making overconfident extrapolations. We find that the networks are able to accurately forecast the evolution of the pressure amplitude and anticipate instability events on unseen experimental runs 500 milliseconds in advance. We compare the predictive accuracy of multiple models using different combinations of sensor inputs. We find that the high-frequency dynamic pressure signal is particularly informative. We also use the technique of integrated gradients to interpret the influence of different sensor inputs on the model prediction. The negative log-likelihood of data points in the test dataset indicates that predictive uncertainties are well-characterized by our Bayesian model and simulating a sensor failure event results as expected in a dramatic increase in the epistemic component of the uncertainty.

Large Language Models (LLMs) are increasingly relied upon for solving complex reasoning tasks in domains such as mathematics, logic, and multi-step question answering. A growing line of work seeks to improve reasoning quality by scaling inference time compute particularly through Process Reward Models (PRMs), used to reward the reasoning at intermediate steps. While effective, these methods introduce substantial computational overhead, especially when generating large numbers of solutions in parallel. In this paper, we investigate whether PRMs can be used mid-generation to provide early signals that enable the rejection of suboptimal candidates before full generation of step is complete. We introduce the hypothesis that PRMs are also Partial Reward Models, meaning that the scores they assign to partially completed reasoning step are predictive of final output quality. This allows for principled early rejection based on intermediate token-level signals. We support this hypothesis both theoretically, by proving that the risk of discarding optimal beams decreases exponentially with generation length and empirically, by demonstrating a strong correlation between partial and final rewards across multiple reward models. On math reasoning benchmarks, our method achieves up to 1.4times-9times reduction in inference FLOPs without degrading final performance. These results suggest that early rejection is a powerful mechanism for improving the compute-efficiency of reasoning in LLMs.

In the past couple of years, various approaches to representing and quantifying different types of predictive uncertainty in machine learning, notably in the setting of classification, have been proposed on the basis of second-order probability distributions, i.e., predictions in the form of distributions on probability distributions. A completely conclusive solution has not yet been found, however, as shown by recent criticisms of commonly used uncertainty measures associated with second-order distributions, identifying undesirable theoretical properties of these measures. In light of these criticisms, we propose a set of formal criteria that meaningful uncertainty measures for predictive uncertainty based on second-order distributions should obey. Moreover, we provide a general framework for developing uncertainty measures to account for these criteria, and offer an instantiation based on the Wasserstein distance, for which we prove that all criteria are satisfied.

We introduce HRMCR (HAE-RAE Multi-Step Commonsense Reasoning), a benchmark designed to evaluate large language models' ability to perform multi-step reasoning in culturally specific contexts, focusing on Korean. The questions are automatically generated via templates and algorithms, requiring LLMs to integrate Korean cultural knowledge into sequential reasoning steps. Consistent with prior observations on emergent abilities, our experiments reveal that models trained on fewer than \(2 \cdot 10^{25}\) training FLOPs struggle to solve any questions, showing near-zero performance. Beyond this threshold, performance improves sharply. State-of-the-art models (e.g., O1) still score under 50\%, underscoring the difficulty of our tasks. Notably, stepwise analysis suggests the observed emergent behavior may stem from compounding errors across multiple steps rather than reflecting a genuinely new capability. We publicly release the benchmark and commit to regularly updating the dataset to prevent contamination.

Large Reasoning Models (LRMs) demonstrate strong performance on complex tasks but often suffer from excessive verbosity, known as "overthinking." Existing solutions via reinforcement learning (RL) typically penalize generated tokens to promote conciseness. However, these methods encounter two challenges: responses with fewer tokens do not always correspond to fewer reasoning steps, and models may develop hacking behavior in later stages of training by discarding reasoning steps to minimize token usage. In this work, we introduce Step Pruner (SP), an RL framework that steers LRMs toward more efficient reasoning by favoring compact reasoning steps. Our step-aware reward function prioritizes correctness while imposing penalties for redundant steps, and withholds rewards for incorrect responses to prevent the reinforcement of erroneous reasoning. Moreover, we propose a dynamic stopping mechanism: when the length of any output step exceeds the upper limit, we halt updates to prevent hacking behavior caused by merging steps. Extensive experiments across four reasoning benchmarks demonstrate that SP achieves state-of-the-art accuracy while significantly reducing response length. For instance, on AIME24, SP reduces token usage by 69.7\%.

Emerging large reasoning models (LRMs), such as DeepSeek-R1 models, leverage long chain-of-thought (CoT) reasoning to generate structured intermediate steps, enhancing their reasoning capabilities. However, long CoT does not inherently guarantee safe outputs, potentially leading to harmful consequences such as the introduction of security vulnerabilities in code or the spread of misinformation. Current research on large language model (LLM) safety usually focuses on short-answer responses, overlooking the long CoT style outputs of LRMs. To bridge this gap, we conduct a systematic study of LRM safety. First, we investigate safety evaluators calibrated against human annotations. Using our newly developed metrics, we thoroughly assess the safety of 12 state-of-the-art LRMs on StrongReject and WildJailbreak datasets. Our results show that LRMs are not safe compared to their reasoning advance. Further, we perform a fine-grained analysis of the reasoning trace and final answer. We find that three decoding strategies-ZeroThink, LessThink, and MoreThink-can improve model safety without additional training. However, these strategies either use constrained reasoning traces or incur high inference costs. To better strengthen LRM safety, we introduce SafeChain, the first-of-its-kind safety training dataset in CoT style. We fine-tune two LRMs with SafeChain, showing that it not only enhances model safety but also preserves performance across 6 reasoning benchmarks.

Instructing the model to generate a sequence of intermediate steps, a.k.a., a chain of thought (CoT), is a highly effective method to improve the accuracy of large language models (LLMs) on arithmetics and symbolic reasoning tasks. However, the mechanism behind CoT remains unclear. This work provides a theoretical understanding of the power of CoT for decoder-only transformers through the lens of expressiveness. Conceptually, CoT empowers the model with the ability to perform inherently serial computation, which is otherwise lacking in transformers, especially when depth is low. Given input length n, previous works have shown that constant-depth transformers with finite precision poly(n) embedding size can only solve problems in TC^0 without CoT. We first show an even tighter expressiveness upper bound for constant-depth transformers with constant-bit precision, which can only solve problems in AC^0, a proper subset of TC^0. However, with T steps of CoT, constant-depth transformers using constant-bit precision and O(log n) embedding size can solve any problem solvable by boolean circuits of size T. Empirically, enabling CoT dramatically improves the accuracy for tasks that are hard for parallel computation, including the composition of permutation groups, iterated squaring, and circuit value problems, especially for low-depth transformers.

Machine learning potentials (MLPs) trained on accurate quantum chemical data can retain the high accuracy, while inflicting little computational demands. On the downside, they need to be trained for each individual system. In recent years, a vast number of MLPs has been trained from scratch because learning additional data typically requires to train again on all data to not forget previously acquired knowledge. Additionally, most common structural descriptors of MLPs cannot represent efficiently a large number of different chemical elements. In this work, we tackle these problems by introducing element-embracing atom-centered symmetry functions (eeACSFs) which combine structural properties and element information from the periodic table. These eeACSFs are a key for our development of a lifelong machine learning potential (lMLP). Uncertainty quantification can be exploited to transgress a fixed, pre-trained MLP to arrive at a continuously adapting lMLP, because a predefined level of accuracy can be ensured. To extend the applicability of an lMLP to new systems, we apply continual learning strategies to enable autonomous and on-the-fly training on a continuous stream of new data. For the training of deep neural networks, we propose the continual resilient (CoRe) optimizer and incremental learning strategies relying on rehearsal of data, regularization of parameters, and the architecture of the model.

Recently, techniques such as explicit structured reasoning have demonstrated strong test-time scaling behavior by enforcing a separation between the model's internal "thinking" process and the final response. A key factor influencing answer quality in this setting is the length of the thinking stage. When the reasoning is too short, the model may fail to capture the complexity of the task. Conversely, when it is too long, the model may overthink, leading to unnecessary computation and degraded performance. This paper explores and exploits the underlying mechanisms by which LLMs understand and regulate the length of their reasoning during explicit thought processes. First, we show that LLMs encode their progress through the reasoning process and introduce an interactive progress bar visualization, which is then used to reveal insights on the model's planning dynamics. Second, we manipulate the internal progress encoding during inference to reduce unnecessary steps and generate a more concise and decisive chain of thoughts. Our empirical results demonstrate that this "overclocking" method mitigates overthinking, improves answer accuracy, and reduces inference latency. Our code is publicly available.

Training LLMs on decentralized and wimpy computation nodes, e.g., multiple on-spot instances, lowers the training cost and enables model democratization. The inevitable challenge here is the churn of nodes due to failures and the operator's scheduling policies, leading to losing a stage - a part of the model. The conventional approaches to recover from failures are to either use checkpointing, where periodically a copy of the entire model is sent to an additional storage, or redundant computation. These approaches yield significant communication and/or computation overhead even in non-failure cases and scale poorly in settings with large models. In this paper, we propose, CheckFree, an efficient recovery method where a failing stage is substituted by a weighted average of the closest neighboring stages. In contrast to the state of the art, CheckFree requires no additional computation or storage. However, because of the nature of averaging neighbouring stages, it can only recover failures of intermediate stages. We further extend our method to CheckFree+ with out-of-order pipeline execution to tolerate crashes of the first and last stages. Thanks to out-of-order pipelining, behaviour of those stages is mimicked by their neighboring ones, which allows CheckFree+ to recover them by simply copying the weights from the immediate neighbour. To be able to recover the (de)embedding layers, CheckFree+ copies those layers to the neighboring stages, which requires relatively small storage overhead. We extensively evaluate our method on LLaMa models of model sizes from 124M to 1.5B with varying failure frequencies. In the case of low and medium failure rates (5-10%), CheckFree and CheckFree+ outperform both checkpointing and redundant computation in terms of convergence in wall-clock time by over 12%. Both of our proposals can be run via our code available at: https://github.com/gensyn-ai/CheckFree.

We show how to obtain improved active learning methods in the agnostic (adversarial noise) setting by combining marginal leverage score sampling with non-independent sampling strategies that promote spatial coverage. In particular, we propose an easily implemented method based on the pivotal sampling algorithm, which we test on problems motivated by learning-based methods for parametric PDEs and uncertainty quantification. In comparison to independent sampling, our method reduces the number of samples needed to reach a given target accuracy by up to 50%. We support our findings with two theoretical results. First, we show that any non-independent leverage score sampling method that obeys a weak one-sided ell_{infty} independence condition (which includes pivotal sampling) can actively learn d dimensional linear functions with O(dlog d) samples, matching independent sampling. This result extends recent work on matrix Chernoff bounds under ell_{infty} independence, and may be of interest for analyzing other sampling strategies beyond pivotal sampling. Second, we show that, for the important case of polynomial regression, our pivotal method obtains an improved bound of O(d) samples.

Combined electric power system and High-Altitude Electromagnetic Pulse (HEMP) models are being developed to determine the effect of a HEMP on the US power grid. The work relies primarily on deterministic methods; however, it is computationally untenable to evaluate the E1 HEMP response of large numbers of grid components distributed across a large interconnection. Further, the deterministic assessment of these components' failures are largely unachievable. E1 HEMP laboratory testing of the components is accomplished, but is expensive, leaving few data points to construct failure models of grid components exposed to E1 HEMP. The use of Bayesian priors, developed using the subject matter expertise, combined with the minimal test data in a Bayesian inference process, provides the basis for the development of more robust and cost-effective statistical component failure models. These can be used with minimal computational burden in a simulation environment such as sampling of Cumulative Distribution Functions (CDFs).

We consider the problem of modeling high-speed flows using machine learning methods. While most prior studies focus on low-speed fluid flows in which uniform time-stepping is practical, flows approaching and exceeding the speed of sound exhibit sudden changes such as shock waves. In such cases, it is essential to use adaptive time-stepping methods to allow a temporal resolution sufficient to resolve these phenomena while simultaneously balancing computational costs. Here, we propose a two-phase machine learning method, known as ShockCast, to model high-speed flows with adaptive time-stepping. In the first phase, we propose to employ a machine learning model to predict the timestep size. In the second phase, the predicted timestep is used as an input along with the current fluid fields to advance the system state by the predicted timestep. We explore several physically-motivated components for timestep prediction and introduce timestep conditioning strategies inspired by neural ODE and Mixture of Experts. As ShockCast is the first framework for learning high-speed flows, we evaluate our methods by generating two supersonic flow datasets, available at https://huggingface.co/datasets/divelab. Our code is publicly available as part of the AIRS library (https://github.com/divelab/AIRS).

Mathematical reasoning has been challenging for large language models (LLMs). However, the introduction of step-by-step Chain-of-Thought (CoT) inference has significantly advanced the mathematical capabilities of LLMs. Despite this progress, current approaches either necessitate extensive inference datasets for training or depend on few-shot methods that frequently compromise computational accuracy. To address these bottlenecks in mathematical reasoning, we propose a novel method called Step Guidied Reasoning, which is more stable and generalizable than few-shot methods and does not involve further fine-tuning of the model. In this approach, LLMs reflect on small reasoning steps, similar to how humans deliberate and focus attention on what to do next. By incorporating this reflective process into the inference stage, LLMs can effectively guide their reasoning from one step to the next. Through extensive experiments, we demonstrate the significant effect of Step Guidied Reasoning in augmenting mathematical performance in state-of-the-art language models. Qwen2-72B-Instruct outperforms its math-specific counterpart, Qwen2.5-72B-Math-Instruct, on MMLU- STEM with a score of 90.9%, compared to 87.3%. The average scores of Qwen2-7B-Instruct and Qwen2-72B-Instruct increase from 27.1% to 36.3% and from 36.5% to 47.4% on the mathematics domain, respectively.

Discrete diffusion models have emerged as a powerful generative modeling framework for discrete data with successful applications spanning from text generation to image synthesis. However, their deployment faces challenges due to the high dimensionality of the state space, necessitating the development of efficient inference algorithms. Current inference approaches mainly fall into two categories: exact simulation and approximate methods such as tau-leaping. While exact methods suffer from unpredictable inference time and redundant function evaluations, tau-leaping is limited by its first-order accuracy. In this work, we advance the latter category by tailoring the first extension of high-order numerical inference schemes to discrete diffusion models, enabling larger step sizes while reducing error. We rigorously analyze the proposed schemes and establish the second-order accuracy of the theta-trapezoidal method in KL divergence. Empirical evaluations on GPT-2 level text and ImageNet-level image generation tasks demonstrate that our method achieves superior sample quality compared to existing approaches under equivalent computational constraints.

It is well known that many open-released foundational diffusion models have difficulty in generating images that substantially depart from average brightness, despite such images being present in the training data. This is due to an inconsistency: while denoising starts from pure Gaussian noise during inference, the training noise schedule retains residual data even in the final timestep distribution, due to difficulties in numerical conditioning in mainstream formulation, leading to unintended bias during inference. To mitigate this issue, certain epsilon-prediction models are combined with an ad-hoc offset-noise methodology. In parallel, some contemporary models have adopted zero-terminal SNR noise schedules together with v-prediction, which necessitate major alterations to pre-trained models. However, such changes risk destabilizing a large multitude of community-driven applications anchored on these pre-trained models. In light of this, our investigation revisits the fundamental causes, leading to our proposal of an innovative and principled remedy, called One More Step (OMS). By integrating a compact network and incorporating an additional simple yet effective step during inference, OMS elevates image fidelity and harmonizes the dichotomy between training and inference, while preserving original model parameters. Once trained, various pre-trained diffusion models with the same latent domain can share the same OMS module.

Monitoring machine learning models once they are deployed is challenging. It is even more challenging to decide when to retrain models in real-case scenarios when labeled data is beyond reach, and monitoring performance metrics becomes unfeasible. In this work, we use non-parametric bootstrapped uncertainty estimates and SHAP values to provide explainable uncertainty estimation as a technique that aims to monitor the deterioration of machine learning models in deployment environments, as well as determine the source of model deterioration when target labels are not available. Classical methods are purely aimed at detecting distribution shift, which can lead to false positives in the sense that the model has not deteriorated despite a shift in the data distribution. To estimate model uncertainty we construct prediction intervals using a novel bootstrap method, which improves upon the work of Kumar & Srivastava (2012). We show that both our model deterioration detection system as well as our uncertainty estimation method achieve better performance than the current state-of-the-art. Finally, we use explainable AI techniques to gain an understanding of the drivers of model deterioration. We release an open source Python package, doubt, which implements our proposed methods, as well as the code used to reproduce our experiments.

In this work, we propose a framework that constructs reduced order models for nonlinear structural mechanics in a nonintrusive fashion, and can handle large scale simulations. We identify three steps that are carried out separately in time, and possibly on different devices: (i) the production of high-fidelity solutions by a commercial software, (ii) the offline stage of the model reduction and (iii) the online stage where the reduced order model is exploited. The nonintrusivity assumes that only the displacement field solution is known, and relies on operations on simulation data during the offline phase by using an in-house code. The compatibility with a new commercial code only needs the implementation of a routine converting the mesh and result format into our in-house data format. The nonintrusive capabilities of the framework are demonstrated on numerical experiments using commercial versions of the finite element softwares Zset and Ansys Mechanical. The nonlinear constitutive equations are evaluated by using the same external plugins as for Zset or Ansys Mechanical. The large scale simulations are handled using domain decomposition and parallel computing with distributed memory. The features and performances of the framework are evaluated on two numerical applications involving elastoviscoplastic materials: the second one involves a model of high-pressure blade, where the framework is used to extrapolate cyclic loadings in 6.5 hours, whereas the reference high-fidelity computation would take 9.5 days.

We introduce refutationally complete superposition calculi for intentional and extensional clausal lambda-free higher-order logic, two formalisms that allow partial application and applied variables. The calculi are parameterized by a term order that need not be fully monotonic, making it possible to employ the lambda-free higher-order lexicographic path and Knuth-Bendix orders. We implemented the calculi in the Zipperposition prover and evaluated them on Isabelle/HOL and TPTP benchmarks. They appear promising as a stepping stone towards complete, highly efficient automatic theorem provers for full higher-order logic.

Large Language Models (LLMs) have limited performance when solving arithmetic reasoning tasks and often provide incorrect answers. Unlike natural language understanding, math problems typically have a single correct answer, making the task of generating accurate solutions more challenging for LLMs. To the best of our knowledge, we are not aware of any LLMs that indicate their level of confidence in their responses which fuels a trust deficit in these models impeding their adoption. To address this deficiency, we propose `MathPrompter', a technique that improves performance of LLMs on arithmetic problems along with increased reliance in the predictions. MathPrompter uses the Zero-shot chain-of-thought prompting technique to generate multiple Algebraic expressions or Python functions to solve the same math problem in different ways and thereby raise the confidence level in the output results. This is in contrast to other prompt based CoT methods, where there is no check on the validity of the intermediate steps followed. Our technique improves over state-of-the-art on the MultiArith dataset (78.7%rightarrow92.5%) evaluated using 175B parameter GPT-based LLM.

The remarkable performance of models like the OpenAI o1 can be attributed to their ability to emulate human-like long-time thinking during inference. These models employ extended chain-of-thought (CoT) processes, exploring multiple strategies to enhance problem-solving capabilities. However, a critical question remains: How to intelligently and efficiently scale computational resources during testing. This paper presents the first comprehensive study on the prevalent issue of overthinking in these models, where excessive computational resources are allocated for simple problems with minimal benefit. We introduce novel efficiency metrics from both outcome and process perspectives to evaluate the rational use of computational resources by o1-like models. Using a self-training paradigm, we propose strategies to mitigate overthinking, streamlining reasoning processes without compromising accuracy. Experimental results show that our approach successfully reduces computational overhead while preserving model performance across a range of testsets with varying difficulty levels, such as GSM8K, MATH500, GPQA, and AIME.

The progress in modelling time series and, more generally, sequences of structured data has recently revamped research in anomaly detection. The task stands for identifying abnormal behaviors in financial series, IT systems, aerospace measurements, and the medical domain, where anomaly detection may aid in isolating cases of depression and attend the elderly. Anomaly detection in time series is a complex task since anomalies are rare due to highly non-linear temporal correlations and since the definition of anomalous is sometimes subjective. Here we propose the novel use of Hyperbolic uncertainty for Anomaly Detection (HypAD). HypAD learns self-supervisedly to reconstruct the input signal. We adopt best practices from the state-of-the-art to encode the sequence by an LSTM, jointly learned with a decoder to reconstruct the signal, with the aid of GAN critics. Uncertainty is estimated end-to-end by means of a hyperbolic neural network. By using uncertainty, HypAD may assess whether it is certain about the input signal but it fails to reconstruct it because this is anomalous; or whether the reconstruction error does not necessarily imply anomaly, as the model is uncertain, e.g. a complex but regular input signal. The novel key idea is that a detectable anomaly is one where the model is certain but it predicts wrongly. HypAD outperforms the current state-of-the-art for univariate anomaly detection on established benchmarks based on data from NASA, Yahoo, Numenta, Amazon, and Twitter. It also yields state-of-the-art performance on a multivariate dataset of anomaly activities in elderly home residences, and it outperforms the baseline on SWaT. Overall, HypAD yields the lowest false alarms at the best performance rate, thanks to successfully identifying detectable anomalies.

Large Language Models (LLMs) have demonstrated remarkable potential in handling complex reasoning tasks by generating step-by-step rationales.Some methods have proven effective in boosting accuracy by introducing extra verifiers to assess these paths. However, existing verifiers, typically trained on binary-labeled reasoning paths, fail to fully utilize the relative merits of intermediate steps, thereby limiting the effectiveness of the feedback provided. To overcome this limitation, we propose Tree-based Preference Learning Verifier (Tree-PLV), a novel approach that constructs reasoning trees via a best-first search algorithm and collects step-level paired data for preference training. Compared to traditional binary classification, step-level preferences more finely capture the nuances between reasoning steps, allowing for a more precise evaluation of the complete reasoning path. We empirically evaluate Tree-PLV across a range of arithmetic and commonsense reasoning tasks, where it significantly outperforms existing benchmarks. For instance, Tree-PLV achieved substantial performance gains over the Mistral-7B self-consistency baseline on GSM8K (67.55% to 82.79%), MATH (17.00% to 26.80%), CSQA (68.14% to 72.97%), and StrategyQA (82.86% to 83.25%).Additionally, our study explores the appropriate granularity for applying preference learning, revealing that step-level guidance provides feedback that better aligns with the evaluation of the reasoning process.

Complex multi-step reasoning tasks, such as solving mathematical problems or generating code, remain a significant hurdle for even the most advanced large language models (LLMs). Verifying LLM outputs with an Outcome Reward Model (ORM) is a standard inference-time technique aimed at enhancing the reasoning performance of LLMs. However, this still proves insufficient for reasoning tasks with a lengthy or multi-hop reasoning chain, where the intermediate outcomes are neither properly rewarded nor penalized. Process supervision addresses this limitation by assigning intermediate rewards during the reasoning process. To date, the methods used to collect process supervision data have relied on either human annotation or per-step Monte Carlo estimation, both prohibitively expensive to scale, thus hindering the broad application of this technique. In response to this challenge, we propose a novel divide-and-conquer style Monte Carlo Tree Search (MCTS) algorithm named OmegaPRM for the efficient collection of high-quality process supervision data. This algorithm swiftly identifies the first error in the Chain of Thought (CoT) with binary search and balances the positive and negative examples, thereby ensuring both efficiency and quality. As a result, we are able to collect over 1.5 million process supervision annotations to train a Process Reward Model (PRM). Utilizing this fully automated process supervision alongside the weighted self-consistency algorithm, we have enhanced the instruction tuned Gemini Pro model's math reasoning performance, achieving a 69.4\% success rate on the MATH benchmark, a 36\% relative improvement from the 51\% base model performance. Additionally, the entire process operates without any human intervention, making our method both financially and computationally cost-effective compared to existing methods.

We develop a data-driven deep neural operator framework to approximate multiple output states for a diesel engine and generate real-time predictions with reasonable accuracy. As emission norms become more stringent, the need for fast and accurate models that enable analysis of system behavior have become an essential requirement for system development. The fast transient processes involved in the operation of a combustion engine make it difficult to develop accurate physics-based models for such systems. As an alternative to physics based models, we develop an operator-based regression model (DeepONet) to learn the relevant output states for a mean-value gas flow engine model using the engine operating conditions as input variables. We have adopted a mean-value model as a benchmark for comparison, simulated using Simulink. The developed approach necessitates using the initial conditions of the output states to predict the accurate sequence over the temporal domain. To this end, a sequence-to-sequence approach is embedded into the proposed framework. The accuracy of the model is evaluated by comparing the prediction output to ground truth generated from Simulink model. The maximum mathcal L_2 relative error observed was approximately 6.5%. The sensitivity of the DeepONet model is evaluated under simulated noise conditions and the model shows relatively low sensitivity to noise. The uncertainty in model prediction is further assessed by using a mean ensemble approach. The worst-case error at the (mu + 2sigma) boundary was found to be 12%. The proposed framework provides the ability to predict output states in real-time and enables data-driven learning of complex input-output operator mapping. As a result, this model can be applied during initial development stages, where accurate models may not be available.

Large language models perform near-Bayesian inference yet violate permutation invariance on exchangeable data. We resolve this by showing transformers minimize expected conditional description length (cross-entropy) over orderings, E_pi[ell(Y mid Gamma_pi(X))], which admits a Kolmogorov-complexity interpretation up to additive constants, rather than the permutation-invariant description length ell(Y mid X). This makes them Bayesian in expectation, not in realization. We derive (i) a Quantified Martingale Violation bound showing order-induced deviations scale as O(log n) with constants; (ii) the Expectation-level Decompression Law linking information budgets to reliability for Bernoulli predicates; and (iii) deployable planners (B2T/RoH/ISR) for answer/abstain decisions. Empirically, permutation dispersion follows a+bln n (Qwen2-7B b approx 0.377, Llama-3.1-8B b approx 0.147); permutation mixtures improve ground-truth likelihood/accuracy; and randomized dose-response shows hallucinations drop by sim 0.13 per additional nat. A pre-specified audit with a fixed ISR=1.0 achieves near-0\% hallucinations via calibrated refusal at 24\% abstention. The framework turns hallucinations into predictable compression failures and enables principled information budgeting.

Artificial intelligence commonly refers to the science and engineering of artificial systems that can carry out tasks generally associated with requiring aspects of human intelligence, such as playing games, translating languages, and driving cars. In recent years, there have been exciting advances in learning-based, data-driven approaches towards AI, and machine learning and deep learning have enabled computer systems to perceive the world in unprecedented ways. Reinforcement learning has enabled breakthroughs in complex games such as Go and challenging robotics tasks such as quadrupedal locomotion. A key aspect of intelligence is to not only make predictions, but reason about the uncertainty in these predictions, and to consider this uncertainty when making decisions. This is what this manuscript on "Probabilistic Artificial Intelligence" is about. The first part covers probabilistic approaches to machine learning. We discuss the differentiation between "epistemic" uncertainty due to lack of data and "aleatoric" uncertainty, which is irreducible and stems, e.g., from noisy observations and outcomes. We discuss concrete approaches towards probabilistic inference and modern approaches to efficient approximate inference. The second part of the manuscript is about taking uncertainty into account in sequential decision tasks. We consider active learning and Bayesian optimization -- approaches that collect data by proposing experiments that are informative for reducing the epistemic uncertainty. We then consider reinforcement learning and modern deep RL approaches that use neural network function approximation. We close by discussing modern approaches in model-based RL, which harness epistemic and aleatoric uncertainty to guide exploration, while also reasoning about safety.

Predictions made by deep learning models are prone to data perturbations, adversarial attacks, and out-of-distribution inputs. To build a trusted AI system, it is therefore critical to accurately quantify the prediction uncertainties. While current efforts focus on improving uncertainty quantification accuracy and efficiency, there is a need to identify uncertainty sources and take actions to mitigate their effects on predictions. Therefore, we propose to develop explainable and actionable Bayesian deep learning methods to not only perform accurate uncertainty quantification but also explain the uncertainties, identify their sources, and propose strategies to mitigate the uncertainty impacts. Specifically, we introduce a gradient-based uncertainty attribution method to identify the most problematic regions of the input that contribute to the prediction uncertainty. Compared to existing methods, the proposed UA-Backprop has competitive accuracy, relaxed assumptions, and high efficiency. Moreover, we propose an uncertainty mitigation strategy that leverages the attribution results as attention to further improve the model performance. Both qualitative and quantitative evaluations are conducted to demonstrate the effectiveness of our proposed methods.

Stepwise inference protocols, such as scratchpads and chain-of-thought, help language models solve complex problems by decomposing them into a sequence of simpler subproblems. Despite the significant gain in performance achieved via these protocols, the underlying mechanisms of stepwise inference have remained elusive. To address this, we propose to study autoregressive Transformer models on a synthetic task that embodies the multi-step nature of problems where stepwise inference is generally most useful. Specifically, we define a graph navigation problem wherein a model is tasked with traversing a path from a start to a goal node on the graph. Despite is simplicity, we find we can empirically reproduce and analyze several phenomena observed at scale: (i) the stepwise inference reasoning gap, the cause of which we find in the structure of the training data; (ii) a diversity-accuracy tradeoff in model generations as sampling temperature varies; (iii) a simplicity bias in the model's output; and (iv) compositional generalization and a primacy bias with in-context exemplars. Overall, our work introduces a grounded, synthetic framework for studying stepwise inference and offers mechanistic hypotheses that can lay the foundation for a deeper understanding of this phenomenon.

Ensuring the safety and harmlessness of Large Language Models (LLMs) has become equally critical as their performance in applications. However, existing safety alignment methods typically suffer from safety-performance trade-offs and the susceptibility to jailbreak attacks, primarily due to their reliance on direct refusals for malicious queries. In this paper, we propose STAIR, a novel framework that integrates SafeTy Alignment with Itrospective Reasoning. We enable LLMs to identify safety risks through step-by-step analysis by self-improving chain-of-thought (CoT) reasoning with safety awareness. STAIR first equips the model with a structured reasoning capability and then advances safety alignment via iterative preference optimization on step-level reasoning data generated using our newly proposed Safety-Informed Monte Carlo Tree Search (SI-MCTS). We further train a process reward model on this data to guide test-time searches for improved responses. Extensive experiments show that STAIR effectively mitigates harmful outputs while better preserving helpfulness, compared to instinctive alignment strategies. With test-time scaling, STAIR achieves a safety performance comparable to Claude-3.5 against popular jailbreak attacks. Relevant resources in this work are available at https://github.com/thu-ml/STAIR.

Learning complex functions that involve multi-step reasoning poses a significant challenge for standard supervised learning from input-output examples. Chain-of-thought (CoT) supervision, which provides intermediate reasoning steps together with the final output, has emerged as a powerful empirical technique, underpinning much of the recent progress in the reasoning capabilities of large language models. This paper develops a statistical theory of learning under CoT supervision. A key characteristic of the CoT setting, in contrast to standard supervision, is the mismatch between the training objective (CoT risk) and the test objective (end-to-end risk). A central part of our analysis, distinguished from prior work, is explicitly linking those two types of risk to achieve sharper sample complexity bounds. This is achieved via the *CoT information measure* I_{D, h_star}^{CoT}(epsilon; calH), which quantifies the additional discriminative power gained from observing the reasoning process. The main theoretical results demonstrate how CoT supervision can yield significantly faster learning rates compared to standard E2E supervision. Specifically, it is shown that the sample complexity required to achieve a target E2E error epsilon scales as d/I_{D, h_star}^{CoT}(epsilon; calH), where d is a measure of hypothesis class complexity, which can be much faster than standard d/epsilon rates. Information-theoretic lower bounds in terms of the CoT information are also obtained. Together, these results suggest that CoT information is a fundamental measure of statistical complexity for learning under chain-of-thought supervision.

We introduce Orb-v3, the next generation of the Orb family of universal interatomic potentials. Models in this family expand the performance-speed-memory Pareto frontier, offering near SoTA performance across a range of evaluations with a >10x reduction in latency and > 8x reduction in memory. Our experiments systematically traverse this frontier, charting the trade-off induced by roto-equivariance, conservatism and graph sparsity. Contrary to recent literature, we find that non-equivariant, non-conservative architectures can accurately model physical properties, including those which require higher-order derivatives of the potential energy surface. This model release is guided by the principle that the most valuable foundation models for atomic simulation will excel on all fronts: accuracy, latency and system size scalability. The reward for doing so is a new era of computational chemistry driven by high-throughput and mesoscale all-atom simulations.

Cutting-edge large language models (LLMs) demonstrate promising performance in solving complex math problems with a divide-and-conquer pipeline and the assistance of in-context learning (ICL) examples. However, their potential for improvement is limited by two critical problems within their ICL examples: granularity-mismatch and the ensuing negative-effect noise problem. Specifically, the LLMs are capable of the dividing process yet mostly failed by inaccurate reasoning within a few conquer steps, while the ICL examples retrieved in question-grained sometimes lack relevant steps for a specific challenging reasoning step. Further, this disconnect may hinder the correct reasoning due to its irrelevance. To this end, we focus on improving the reasoning quality within each step and present BoostStep. BoostStep aligns the granularity between the retrieving and reasoning on step grained, and provides highly related ICL examples for each reasoning step with a novel `first-try' strategy. BoostStep provides more relevant examples than the coarse question-grained strategy, enhancing the model reasoning quality within each step steadily. BoostStep is a general and robust reasoning-enhancing method that not only improves standalone reasoning performance but also integrates seamlessly with Monte Carlo Tree Search methods (MCTS) to refine both candidate generation and decision-making. Quantitatively, it improves GPT-4o and Qwen2.5-Math-72B by 3.6\% and 2.0\% respectively on various mathematical benchmarks, and 7.5\% gain combined with MCTS.

Large Reasoning Models (LRMs) demonstrate exceptional capability in tackling complex mathematical, logical, and coding tasks by leveraging extended Chain-of-Thought (CoT) reasoning. Test-time scaling methods, such as prolonging CoT with explicit token-level exploration, can push LRMs' accuracy boundaries, but they incur significant decoding overhead. A key inefficiency source is LRMs often generate redundant thinking CoTs, which demonstrate clear structured overthinking and underthinking patterns. Inspired by human cognitive reasoning processes and numerical optimization theories, we propose TrimR, a verifier-based, training-free, efficient framework for dynamic CoT compression to trim reasoning and enhance test-time scaling, explicitly tailored for production-level deployment. Our method employs a lightweight, pretrained, instruction-tuned verifier to detect and truncate redundant intermediate thoughts of LRMs without any LRM or verifier fine-tuning. We present both the core algorithm and asynchronous online system engineered for high-throughput industrial applications. Empirical evaluations on Ascend NPUs and vLLM show that our framework delivers substantial gains in inference efficiency under large-batch workloads. In particular, on the four MATH500, AIME24, AIME25, and GPQA benchmarks, the reasoning runtime of Pangu Pro MoE, Pangu-R-38B, QwQ-32B, and DeepSeek-R1-Distill-Qwen-32B is improved by up to 70% with negligible impact on accuracy.

With the rise of reasoning language models and test-time scaling methods as a paradigm for improving model performance, substantial computation is often required to generate multiple candidate sequences from the same prompt. This enables exploration of different reasoning paths toward the correct solution, however, allocates the same compute budget for each prompt. Grounded on the assumption that different prompts carry different degrees of complexity, and thus different computation needs, we propose EAGer, a training-free generation method that leverages model uncertainty through token-wise entropy distribution to reduce redundant computation and concurrently improve overall performance. EAGer allows branching to multiple reasoning paths only in the presence of high-entropy tokens, and then reallocates the saved compute budget to the instances where exploration of alternative paths is most needed. We find that across multiple open-source models on complex reasoning benchmarks such as AIME 2025, EAGer can reallocate the budget without accessing target labels, achieving the best efficiency-performance trade-off in terms of reasoning length and Pass@k. When target labels are accessible, EAGer generates up to 65% fewer tokens (hence saving compute) and achieves up to 37% improvement in Pass@k compared to the Full Parallel Sampling.

Large language model (LLM)-based reasoning systems have recently achieved gold medal-level performance in the IMO 2025 competition, writing mathematical proofs where, to receive full credit, each step must be not only correct but also sufficiently supported. To train LLM-based reasoners in such challenging, open-ended settings, strong verifiers capable of catching step-level mistakes are necessary prerequisites. We introduce Hard2Verify, a human-annotated, step-level verification benchmark produced with over 500 hours of human labor. Hard2Verify is designed to rigorously assess step-level verifiers at the frontier: Verifiers must provide step-level annotations or identify the first error in responses generated by frontier LLMs for very recent, challenging, and open-ended math questions. We evaluate 29 generative critics and process reward models, demonstrating that, beyond a few standouts, open-source verifiers lag closed source models. We subsequently analyze what drives poor performance in step-level verification, the impacts of scaling verifier compute, as well as fundamental questions such as self-verification and verification-generation dynamics.

This paper presents a groundbreaking self-improving interference management framework tailored for wireless communications, integrating deep learning with uncertainty quantification to enhance overall system performance. Our approach addresses the computational challenges inherent in traditional optimization-based algorithms by harnessing deep learning models to predict optimal interference management solutions. A significant breakthrough of our framework is its acknowledgment of the limitations inherent in data-driven models, particularly in scenarios not adequately represented by the training dataset. To overcome these challenges, we propose a method for uncertainty quantification, accompanied by a qualifying criterion, to assess the trustworthiness of model predictions. This framework strategically alternates between model-generated solutions and traditional algorithms, guided by a criterion that assesses the prediction credibility based on quantified uncertainties. Experimental results validate the framework's efficacy, demonstrating its superiority over traditional deep learning models, notably in scenarios underrepresented in the training dataset. This work marks a pioneering endeavor in harnessing self-improving deep learning for interference management, through the lens of uncertainty quantification.

To balance quality and cost, various domain areas of science and engineering run simulations at multiple levels of sophistication. Multi-fidelity active learning aims to learn a direct mapping from input parameters to simulation outputs at the highest fidelity by actively acquiring data from multiple fidelity levels. However, existing approaches based on Gaussian processes are hardly scalable to high-dimensional data. Deep learning-based methods often impose a hierarchical structure in hidden representations, which only supports passing information from low-fidelity to high-fidelity. These approaches can lead to the undesirable propagation of errors from low-fidelity representations to high-fidelity ones. We propose a novel framework called Disentangled Multi-fidelity Deep Bayesian Active Learning (D-MFDAL), which learns the surrogate models conditioned on the distribution of functions at multiple fidelities. On benchmark tasks of learning deep surrogates of partial differential equations including heat equation, Poisson's equation and fluid simulations, our approach significantly outperforms state-of-the-art in prediction accuracy and sample efficiency.

Increasingly sophisticated mathematical modelling processes from Machine Learning are being used to analyse complex data. However, the performance and explainability of these models within practical critical systems requires a rigorous and continuous verification of their safe utilisation. Working towards addressing this challenge, this paper presents a principled novel safety argument framework for critical systems that utilise deep neural networks. The approach allows various forms of predictions, e.g., future reliability of passing some demands, or confidence on a required reliability level. It is supported by a Bayesian analysis using operational data and the recent verification and validation techniques for deep learning. The prediction is conservative -- it starts with partial prior knowledge obtained from lifecycle activities and then determines the worst-case prediction. Open challenges are also identified.

Rigorous performance evaluation is essential for developing robust algorithms for high-throughput computational chemistry. Traditional benchmarking, however, often struggles to account for system-specific variability, making it difficult to form actionable conclusions. We present a Bayesian hierarchical modeling framework that rigorously quantifies performance metrics and their uncertainty, enabling a nuanced comparison of algorithmic strategies. We apply this framework to analyze the Dimer method, comparing Conjugate Gradient (CG) and L-BFGS rotation optimizers, with and without the removal of external rotations, across a benchmark of 500 molecular systems. Our analysis confirms that CG offers higher overall robustness than L-BFGS in this context. While the theoretically-motivated removal of external rotations led to higher computational cost (>40% more energy and force calls) for most systems in this set, our models also reveal a subtle interplay, hinting that this feature may improve the reliability of the L-BFGS optimizer. Rather than identifying a single superior method, our findings support the design of adaptive "chain of methods" workflows. This work showcases how a robust statistical paradigm can move beyond simple performance rankings to inform the intelligent, context-dependent application of computational chemistry methods.

Diffusion models achieve remarkable generation quality but suffer from computational intensive sampling due to suboptimal step discretization. While existing works focus on optimizing denoising directions, we address the principled design of stepsize schedules. This paper proposes Optimal Stepsize Distillation, a dynamic programming framework that extracts theoretically optimal schedules by distilling knowledge from reference trajectories. By reformulating stepsize optimization as recursive error minimization, our method guarantees global discretization bounds through optimal substructure exploitation. Crucially, the distilled schedules demonstrate strong robustness across architectures, ODE solvers, and noise schedules. Experiments show 10x accelerated text-to-image generation while preserving 99.4% performance on GenEval. Our code is available at https://github.com/bebebe666/OptimalSteps.

Reasoning models enhance performance by tackling problems in a step-by-step manner, decomposing them into sub-problems and exploring long chains of thought before producing an answer. However, applying extended reasoning to every step introduces substantial redundancy, as sub-problems vary widely in difficulty and complexity: a small number of pivotal steps are genuinely challenging and decisive for the final answer, while many others only involve straightforward revisions or simple computations. Therefore, a natural idea is to endow reasoning models with the ability to adaptively respond to this variation, rather than treating all steps with the same level of elaboration. To this end, we propose MixReasoning, a framework that dynamically adjusts the depth of reasoning within a single response. The resulting chain of thought then becomes a mixture of detailed reasoning on difficult steps and concise inference on simpler ones. Experiments on GSM8K, MATH-500, and AIME show that MixReasoning shortens reasoning length and substantially improves efficiency without compromising accuracy.

In many applications of Reinforcement Learning (RL), it is critically important that the algorithm performs safely, such that instantaneous hard constraints are satisfied at each step, and unsafe states and actions are avoided. However, existing algorithms for ''safe'' RL are often designed under constraints that either require expected cumulative costs to be bounded or assume all states are safe. Thus, such algorithms could violate instantaneous hard constraints and traverse unsafe states (and actions) in practice. Therefore, in this paper, we develop the first near-optimal safe RL algorithm for episodic Markov Decision Processes with unsafe states and actions under instantaneous hard constraints and the linear mixture model. It not only achieves a regret O(d H^3 sqrt{dK}{Delta_c}) that tightly matches the state-of-the-art regret in the setting with only unsafe actions and nearly matches that in the unconstrained setting, but is also safe at each step, where d is the feature-mapping dimension, K is the number of episodes, H is the number of steps in each episode, and Delta_c is a safety-related parameter. We also provide a lower bound Omega(max{dH K, H{Delta_c^2}}), which indicates that the dependency on Delta_c is necessary. Further, both our algorithm design and regret analysis involve several novel ideas, which may be of independent interest.

Assessing sampling uncertainty in extremum estimation can be challenging when the asymptotic variance is not analytically tractable. Bootstrap inference offers a feasible solution but can be computationally costly especially when the model is complex. This paper uses iterates of a specially designed stochastic optimization algorithm as draws from which both point estimates and bootstrap standard errors can be computed in a single run. The draws are generated by the gradient and Hessian computed from batches of data that are resampled at each iteration. We show that these draws yield consistent estimates and asymptotically valid frequentist inference for a large class of regular problems. The algorithm provides accurate standard errors in simulation examples and empirical applications at low computational costs. The draws from the algorithm also provide a convenient way to detect data irregularities.

We propose a new uncertainty estimator for gradient-free optimisation of black-box simulators using deep generative surrogate models. Optimisation of these simulators is especially challenging for stochastic simulators and higher dimensions. To address these issues, we utilise a deep generative surrogate approach to model the black box response for the entire parameter space. We then leverage this knowledge to estimate the proposed uncertainty based on the Wasserstein distance - the Wasserstein uncertainty. This approach is employed in a posterior agnostic gradient-free optimisation algorithm that minimises regret over the entire parameter space. A series of tests were conducted to demonstrate that our method is more robust to the shape of both the black box function and the stochastic response of the black box than state-of-the-art methods, such as efficient global optimisation with a deep Gaussian process surrogate.

As models increasingly leverage multi-step reasoning strategies to solve complex problems, supervising the logical validity of these intermediate steps has become a critical research challenge. Process reward models address this by providing step-by-step feedback, but current approaches have two major drawbacks: they typically function as classifiers without providing explanations, and their reliance on supervised fine-tuning with static datasets limits generalization. Inspired by recent advances, we reframe stepwise reward modeling from a classification task to a reasoning task itself. We thus propose a generative judge that reasons about the policy model's reasoning steps (i.e., meta-reasons), outputting thinking tokens before delivering a final verdict. Our model, StepWiser, is trained by reinforcement learning using relative outcomes of rollouts. We show it provides (i) better judgment accuracy on intermediate steps than existing methods; (ii) can be used to improve the policy model at training time; and (iii) improves inference-time search.

Complex reasoning tasks often rely on the ability to consistently and accurately apply simple rules across incremental steps, a foundational capability which we term "level-0" reasoning. To systematically evaluate this capability, we introduce L0-Bench, a language model benchmark for testing procedural correctness -- the ability to generate correct reasoning processes, complementing existing benchmarks that primarily focus on outcome correctness. Given synthetic Python functions with simple operations, L0-Bench grades models on their ability to generate step-by-step, error-free execution traces. The synthetic nature of L0-Bench enables systematic and scalable generation of test programs along various axes (e.g., number of trace steps). We evaluate a diverse array of recent closed-source and open-weight models on a baseline test set. All models exhibit degradation as the number of target trace steps increases, while larger models and reasoning-enhanced models better maintain correctness over multiple steps. Additionally, we use L0-Bench to explore test-time scaling along three dimensions: input context length, number of solutions for majority voting, and inference steps. Our results suggest substantial room to improve "level-0" reasoning and potential directions to build more reliable reasoning systems.

This paper investigates the global convergence of stepsized Newton methods for convex functions. We propose several simple stepsize schedules with fast global convergence guarantees, up to O (k^{-3}), nearly matching lower complexity bounds Omega (k^{-3.5}) of second-order methods. For cases with multiple plausible smoothness parameterizations or an unknown smoothness constant, we introduce a stepsize backtracking procedure that ensures convergence as if the optimal smoothness parameters were known.

We revisit Wald's celebrated Sequential Probability Ratio Test for sequential tests of two simple hypotheses, under privacy constraints. We propose DP-SPRT, a wrapper that can be calibrated to achieve desired error probabilities and privacy constraints, addressing a significant gap in previous work. DP-SPRT relies on a private mechanism that processes a sequence of queries and stops after privately determining when the query results fall outside a predefined interval. This OutsideInterval mechanism improves upon naive composition of existing techniques like AboveThreshold, potentially benefiting other sequential algorithms. We prove generic upper bounds on the error and sample complexity of DP-SPRT that can accommodate various noise distributions based on the practitioner's privacy needs. We exemplify them in two settings: Laplace noise (pure Differential Privacy) and Gaussian noise (R\'enyi differential privacy). In the former setting, by providing a lower bound on the sample complexity of any epsilon-DP test with prescribed type I and type II errors, we show that DP-SPRT is near optimal when both errors are small and the two hypotheses are close. Moreover, we conduct an experimental study revealing its good practical performance.

Early research into data poisoning attacks against Large Language Models (LLMs) demonstrated the ease with which backdoors could be injected. More recent LLMs add step-by-step reasoning, expanding the attack surface to include the intermediate chain-of-thought (CoT) and its inherent trait of decomposing problems into subproblems. Using these vectors for more stealthy poisoning, we introduce ``decomposed reasoning poison'', in which the attacker modifies only the reasoning path, leaving prompts and final answers clean, and splits the trigger across multiple, individually harmless components. Fascinatingly, while it remains possible to inject these decomposed poisons, reliably activating them to change final answers (rather than just the CoT) is surprisingly difficult. This difficulty arises because the models can often recover from backdoors that are activated within their thought processes. Ultimately, it appears that an emergent form of backdoor robustness is originating from the reasoning capabilities of these advanced LLMs, as well as from the architectural separation between reasoning and final answer generation.

Post-merger gravitational wave echoes provide a unique opportunity to probe the near-horizon structure of astrophysical black holes, that may be modified due to non-perturbative quantum gravity phenomena. However, since the waveform is subject to large theoretical uncertainties, it is necessary to develop model-agnostic search methods for detecting echoes from observational data. A promising strategy is to identify the characteristic quasinormal modes (QNMs) associated with echoes, {\it in frequency space}, which complements existing searches of quasiperiodic pulses in time. In this study, we build upon our previous work targeting these modes by incorporating relative phase information to optimize the Bayesian search algorithm. Using a new phase-marginalized likelihood, the performance can be significantly improved for well-resolved QNMs. This enables an efficient model-agnostic search for QNMs of different shapes by using a simple search template. To demonstrate the robustness of the search algorithm, we construct four complementary benchmarks for the echo waveform that span a diverse range of different theoretical possibilities for the near-horizon structure. We then validate our Bayesian search algorithms by injecting the benchmark models into different realizations of Gaussian noise. Using two types of phase-marginalized likelihoods, we find that the search algorithm can efficiently detect the corresponding QNMs. Therefore, our search strategy provides a concrete Bayesian and model-agnostic approach to "quantum black hole seismology".

State-space models (SSMs) have recently emerged as a framework for learning long-range sequence tasks. An example is the structured state-space sequence (S4) layer, which uses the diagonal-plus-low-rank structure of the HiPPO initialization framework. However, the complicated structure of the S4 layer poses challenges; and, in an effort to address these challenges, models such as S4D and S5 have considered a purely diagonal structure. This choice simplifies the implementation, improves computational efficiency, and allows channel communication. However, diagonalizing the HiPPO framework is itself an ill-posed problem. In this paper, we propose a general solution for this and related ill-posed diagonalization problems in machine learning. We introduce a generic, backward-stable "perturb-then-diagonalize" (PTD) methodology, which is based on the pseudospectral theory of non-normal operators, and which may be interpreted as the approximate diagonalization of the non-normal matrices defining SSMs. Based on this, we introduce the S4-PTD and S5-PTD models. Through theoretical analysis of the transfer functions of different initialization schemes, we demonstrate that the S4-PTD/S5-PTD initialization strongly converges to the HiPPO framework, while the S4D/S5 initialization only achieves weak convergences. As a result, our new models show resilience to Fourier-mode noise-perturbed inputs, a crucial property not achieved by the S4D/S5 models. In addition to improved robustness, our S5-PTD model averages 87.6% accuracy on the Long-Range Arena benchmark, demonstrating that the PTD methodology helps to improve the accuracy of deep learning models.

A probabilistic classifier with reliable predictive uncertainties i) fits successfully to the target domain data, ii) provides calibrated class probabilities in difficult regions of the target domain (e.g.\ class overlap), and iii) accurately identifies queries coming out of the target domain and rejects them. We introduce an original combination of Evidential Deep Learning, Neural Processes, and Neural Turing Machines capable of providing all three essential properties mentioned above for total uncertainty quantification. We observe our method on five classification tasks to be the only one that can excel all three aspects of total calibration with a single standalone predictor. Our unified solution delivers an implementation-friendly and compute efficient recipe for safety clearance and provides intellectual economy to an investigation of algorithmic roots of epistemic awareness in deep neural nets.

Recent advances in handling long sequences have facilitated the exploration of long-context in-context learning (ICL). While much of the existing research emphasizes performance improvements driven by additional in-context examples, the influence on the trustworthiness of generated responses remains underexplored. This paper addresses this gap by investigating how increased examples influence predictive uncertainty, an essential aspect in trustworthiness. We begin by systematically quantifying the uncertainty of ICL with varying shot counts, analyzing the impact of example quantity. Through uncertainty decomposition, we introduce a novel perspective on performance enhancement, with a focus on epistemic uncertainty (EU). Our results reveal that additional examples reduce total uncertainty in both simple and complex tasks by injecting task-specific knowledge, thereby diminishing EU and enhancing performance. For complex tasks, these advantages emerge only after addressing the increased noise and uncertainty associated with longer inputs. Finally, we explore the evolution of internal confidence across layers, unveiling the mechanisms driving the reduction in uncertainty.

This paper develops a new mathematical-statistical approach to analyze a class of Flajolet-Martin algorithms (FMa), and provides analytical confidence intervals for the number F0 of distinct elements in a stream, based on Chernoff bounds. The class of FMa has reached a significant popularity in bigdata stream learning, and the attention of the literature has mainly been based on algorithmic aspects, basically complexity optimality, while the statistical analysis of these class of algorithms has been often faced heuristically. The analysis provided here shows deep connections with mathematical special functions and with extreme value theory. The latter connection may help in explaining heuristic considerations, while the first opens many numerical issues, faced at the end of the present paper. Finally, the algorithms are tested on an anonymized real data stream and MonteCarlo simulations are provided to support our analytical choice in this context.

Existing benchmarks for frontier models often test specialized, ``PhD-level'' knowledge that is difficult for non-experts to grasp. In contrast, we present a benchmark based on the NPR Sunday Puzzle Challenge that requires only general knowledge. Our benchmark is challenging for both humans and models, however correct solutions are easy to verify, and models' mistakes are easy to spot. Our work reveals capability gaps that are not evident in existing benchmarks: OpenAI o1 significantly outperforms other reasoning models that are on par on benchmarks that test specialized knowledge. Furthermore, our analysis of reasoning outputs uncovers new kinds of failures. DeepSeek R1, for instance, often concedes with ``I give up'' before providing an answer that it knows is wrong. R1 can also be remarkably ``uncertain'' in its output and in rare cases, it does not ``finish thinking,'' which suggests the need for an inference-time technique to ``wrap up'' before the context window limit is reached. We also quantify the effectiveness of reasoning longer with R1 and Gemini Thinking to identify the point beyond which more reasoning is unlikely to improve accuracy on our benchmark.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

We present an open-source Python library for simulating two-dimensional incompressible Kelvin-Helmholtz instabilities in stratified shear flows. The solver employs a fractional-step projection method with spectral Poisson solution via Fast Sine Transform, achieving second-order spatial accuracy. Implementation leverages NumPy, SciPy, and Numba JIT compilation for efficient computation. Four canonical test cases explore Reynolds numbers 1000--5000 and Richardson numbers 0.1--0.3: classical shear layer, double shear configuration, rotating flow, and forced turbulence. Statistical analysis using Shannon entropy and complexity indices reveals that double shear layers achieve 2.8times higher mixing rates than forced turbulence despite lower Reynolds numbers. The solver runs efficiently on standard desktop hardware, with 384times192 grid simulations completing in approximately 31 minutes. Results demonstrate that mixing efficiency depends on instability generation pathways rather than intensity measures alone, challenging Richardson number-based parameterizations and suggesting refinements for subgrid-scale representation in climate models.

The industrial application motivating this work is the fatigue computation of aircraft engines' high-pressure turbine blades. The material model involves nonlinear elastoviscoplastic behavior laws, for which the parameters depend on the temperature. For this application, the temperature loading is not accurately known and can reach values relatively close to the creep temperature: important nonlinear effects occur and the solution strongly depends on the used thermal loading. We consider a nonlinear reduced order model able to compute, in the exploitation phase, the behavior of the blade for a new temperature field loading. The sensitivity of the solution to the temperature makes {the classical unenriched proper orthogonal decomposition method} fail. In this work, we propose a new error indicator, quantifying the error made by the reduced order model in computational complexity independent of the size of the high-fidelity reference model. In our framework, when the {error indicator} becomes larger than a given tolerance, the reduced order model is updated using one time step solution of the high-fidelity reference model. The approach is illustrated on a series of academic test cases and applied on a setting of industrial complexity involving 5 million degrees of freedom, where the whole procedure is computed in parallel with distributed memory.

Recent large language models (LLMs) can generate long Chain-of-Thought (CoT) at test time, enabling them to solve complex tasks. These reasoning steps in CoT are often assumed as a faithful reflection of the model's internal thinking process, and used to monitor unsafe intentions. However, we find many reasoning steps don't truly contribute to LLMs' prediction. We measure the step-wise causal influence of each reasoning step on the model's final prediction with a proposed True Thinking Score (TTS). We reveal that LLMs often interleave between true-thinking steps (which are genuinely used to produce the final output) and decorative-thinking steps (which only give the appearance of reasoning but have minimal causal impact). Notably, only a small subset of the total reasoning steps have a high TTS that causally drive the model's prediction: e.g., for the AIME dataset, only an average of 2.3% of reasoning steps in CoT have a TTS >= 0.7 (range: 0-1) under the Qwen-2.5 model. Furthermore, we identify a TrueThinking direction in the latent space of LLMs. By steering along or against this direction, we can force the model to perform or disregard certain CoT steps when computing the final result. Finally, we highlight that self-verification steps in CoT (i.e., aha moments) can also be decorative, where LLMs do not truly verify their solution. Steering along the TrueThinking direction can force internal reasoning over these steps, resulting in a change in the final results. Overall, our work reveals that LLMs often verbalize reasoning steps without actually performing them internally, which undermines both the efficiency of LLM reasoning and the trustworthiness of CoT.

In this paper, we develop and implement an efficient asymptotic-preserving (AP) scheme to solve the gas mixture of Boltzmann equations under the disparate mass scaling relevant to the so-called "epochal relaxation" phenomenon. The disparity in molecular masses, ranging across several orders of magnitude, leads to significant challenges in both the evaluation of collision operators and the designing of time-stepping schemes to capture the multi-scale nature of the dynamics. A direct implementation of the spectral method faces prohibitive computational costs as the mass ratio increases due to the need to resolve vastly different thermal velocities. Unlike [I. M. Gamba, S. Jin, and L. Liu, Commun. Math. Sci., 17 (2019), pp. 1257-1289], we propose an alternative approach based on proper truncation of asymptotic expansions of the collision operators, which significantly reduces the computational complexity and works well for small varepsilon. By incorporating the separation of three time scales in the model's relaxation process [P. Degond and B. Lucquin-Desreux, Math. Models Methods Appl. Sci., 6 (1996), pp. 405-436], we design an AP scheme that captures the specific dynamics of the disparate mass model while maintaining computational efficiency. Numerical experiments demonstrate the effectiveness of the proposed scheme in handling large mass ratios of heavy and light species, as well as capturing the epochal relaxation phenomenon.

We address the neural network robustness problem by adding Similarity (i.e., correctly predicted depth-matches into training)-awareness and Distance-to-training-distribution-awareness to the existing output Magnitude (i.e., decision-boundary)-awareness of the softmax function. The resulting SDM activation function provides strong signals of the relative epistemic (reducible) predictive uncertainty. We use this novel behavior to further address the complementary HCI problem of mapping the output to human-interpretable summary statistics over relevant partitions of a held-out calibration set. Estimates of prediction-conditional uncertainty are obtained via a parsimonious learned transform over the class-conditional empirical CDFs of the output of a final-layer SDM activation function. For decision-making and as an intrinsic model check, estimates of class-conditional accuracy are obtained by further partitioning the high-probability regions of this calibrated output into class-conditional, region-specific CDFs. The uncertainty estimates from SDM calibration are remarkably robust to test-time distribution shifts and out-of-distribution inputs; incorporate awareness of the effective sample size; provide estimates of uncertainty from the learning and data splitting processes; and are well-suited for selective classification and conditional branching for additional test-time compute based on the predictive uncertainty, as for selective LLM generation, routing, and composition over multiple models and retrieval. Finally, we construct SDM networks, LLMs with uncertainty-aware verification and interpretability-by-exemplar as intrinsic properties. We provide open-source software implementing these results.

An AI system can create and maintain knowledge only to the extent that it can verify that knowledge itself. Recent work on long Chain-of-Thought reasoning has demonstrated great potential of LLMs on solving competitive problems, but their verification ability remains to be weak and not sufficiently investigated. In this paper, we propose Heimdall, the long CoT verification LLM that can accurately judge the correctness of solutions. With pure reinforcement learning, we boost the verification accuracy from 62.5% to 94.5% on competitive math problems. By scaling with repeated sampling, the accuracy further increases to 97.5%. Through human evaluation, Heimdall demonstrates impressive generalization capabilities, successfully detecting most issues in challenging math proofs, the type of which is not included during training. Furthermore, we propose Pessimistic Verification to extend the functionality of Heimdall to scaling up the problem solving. It calls Heimdall to judge the solutions from a solver model and based on the pessimistic principle, selects the most likely correct solution with the least uncertainty. Taking DeepSeek-R1-Distill-Qwen-32B as the solver model, Pessimistic Verification improves the solution accuracy on AIME2025 from 54.2% to 70.0% with 16x compute budget and to 83.3% with more compute budget. With the stronger solver Gemini 2.5 Pro, the score reaches 93.0%. Finally, we prototype an automatic knowledge discovery system, a ternary system where one poses questions, another provides solutions, and the third verifies the solutions. Using the data synthesis work NuminaMath for the first two components, Heimdall effectively identifies problematic records within the dataset and reveals that nearly half of the data is flawed, which interestingly aligns with the recent ablation studies from NuminaMath.

Large language models (LLMs) excel at zero-shot inference but continue to struggle with complex, multi-step reasoning. Recent methods that augment LLMs with intermediate reasoning steps such as Chain of Thought (CoT) and Program of Thought (PoT) improve performance but often produce undesirable solutions, especially in algorithmic domains. We introduce Per-Instance Program Synthesis (PIPS), a method that generates and refines programs at the instance-level using structural feedback without relying on task-specific guidance or explicit test cases. To further improve performance, PIPS incorporates a confidence metric that dynamically chooses between direct inference and program synthesis on a per-instance basis. Experiments across three frontier LLMs and 30 benchmarks including all tasks of Big Bench Extra Hard (BBEH), visual question answering tasks, relational reasoning tasks, and mathematical reasoning tasks show that PIPS improves the absolute harmonic mean accuracy by up to 8.6% and 9.4% compared to PoT and CoT respectively, and reduces undesirable program generations by 65.1% on the algorithmic tasks compared to PoT with Gemini-2.0-Flash.

The past few years have witnessed the great success of Diffusion models~(DMs) in generating high-fidelity samples in generative modeling tasks. A major limitation of the DM is its notoriously slow sampling procedure which normally requires hundreds to thousands of time discretization steps of the learned diffusion process to reach the desired accuracy. Our goal is to develop a fast sampling method for DMs with a much less number of steps while retaining high sample quality. To this end, we systematically analyze the sampling procedure in DMs and identify key factors that affect the sample quality, among which the method of discretization is most crucial. By carefully examining the learned diffusion process, we propose Diffusion Exponential Integrator Sampler~(DEIS). It is based on the Exponential Integrator designed for discretizing ordinary differential equations (ODEs) and leverages a semilinear structure of the learned diffusion process to reduce the discretization error. The proposed method can be applied to any DMs and can generate high-fidelity samples in as few as 10 steps. In our experiments, it takes about 3 minutes on one A6000 GPU to generate 50k images from CIFAR10. Moreover, by directly using pre-trained DMs, we achieve the state-of-art sampling performance when the number of score function evaluation~(NFE) is limited, e.g., 4.17 FID with 10 NFEs, 3.37 FID, and 9.74 IS with only 15 NFEs on CIFAR10. Code is available at https://github.com/qsh-zh/deis

In recent years, there has been an emerging trend of combining two innovations in computer science and physics to achieve better computation capability. Exploring the potential of quantum computation to achieve highly efficient performance in various tasks is a vital development in engineering and a valuable question in sciences, as it has a significant potential to provide exponential speedups for technologically complex problems that are specifically advantageous to quantum computers. However, one key issue in unleashing this potential is constructing an efficient approach to load classical data into quantum states that can be executed by quantum computers or quantum simulators on classical hardware. Therefore, the split-step quantum walks (SSQW) algorithm was proposed to address this limitation. We facilitate SSQW to design parameterized quantum circuits (PQC) that can generate probability distributions and optimize the parameters to achieve the desired distribution using a variational solver. A practical example of implementing SSQW using Qiskit has been released as open-source software. Showing its potential as a promising method for generating desired probability amplitude distributions highlights the potential application of SSQW in option pricing through quantum simulation.

Recent advanced large reasoning models (LRMs) leverage extended chain-of-thought (CoT) reasoning to solve complex tasks, achieving state-of-the-art performance. Despite their success, we identify a critical issue: a substantial portion of simple tasks solved by LRMs can also be addressed by non-reasoning LLMs using significantly fewer tokens, indicating the complex reasoning may not always be necessary. To address this, we systematically analyze the reasoning trajectories of LRMs and present a method utilizing identified paradigms and LLM-Judge to classify these trajectories as either Redundant Reasoning or Essential Reasoning. And we introduce OThink-R1, a method that prunes redundant reasoning steps while preserving logical validity. OThink-R1 dynamically employs the non-thinking mode (fast-thinking) for straightforward problems while engaging in deliberate thinking (slow-thinking) for complex problems. Experiments across mathematical and question-answering tasks demonstrate that OThink-R1 reduces reasoning redundancy by almost 23\% on average without compromising accuracy, offering practical guidelines for efficient reasoning models. The code is available at https://github.com/AgenticIR-Lab/OThink-R1.

Large Reasoning Models (LRMs) have significantly enhanced their capabilities in complex problem-solving by introducing a thinking draft that enables multi-path Chain-of-Thought explorations before producing final answers. Ensuring the faithfulness of these intermediate reasoning processes is crucial for reliable monitoring, interpretation, and effective control. In this paper, we propose a systematic counterfactual intervention framework to rigorously evaluate thinking draft faithfulness. Our approach focuses on two complementary dimensions: (1) Intra-Draft Faithfulness, which assesses whether individual reasoning steps causally influence subsequent steps and the final draft conclusion through counterfactual step insertions; and (2) Draft-to-Answer Faithfulness, which evaluates whether final answers are logically consistent with and dependent on the thinking draft, by perturbing the draft's concluding logic. We conduct extensive experiments across six state-of-the-art LRMs. Our findings show that current LRMs demonstrate selective faithfulness to intermediate reasoning steps and frequently fail to faithfully align with the draft conclusions. These results underscore the need for more faithful and interpretable reasoning in advanced LRMs.

Recent advances in large reasoning language models (LRLMs) rely on test-time scaling, which extends long chain-of-thought (CoT) generation to solve complex tasks. However, overthinking in long CoT not only slows down the efficiency of problem solving, but also risks accuracy loss due to the extremely detailed or redundant reasoning steps. We propose a simple yet effective method that allows LLMs to self-truncate CoT sequences by early exit during generation. Instead of relying on fixed heuristics, the proposed method monitors model behavior at potential reasoning transition points (e.g.,"Wait" tokens) and dynamically terminates the next reasoning chain's generation when the model exhibits high confidence in a trial answer. Our method requires no additional training and can be seamlessly integrated into existing o1-like reasoning LLMs. Experiments on 10 reasoning benchmarks (e.g., GSM8K, MATH-500, AMC, GPQA, AIME and LiveCodeBench) show that the proposed method is consistently effective on 11 cutting-edge reasoning LLMs of varying series and sizes, reducing the length of CoT sequences by an average of 19.1% to 80.1% while improving accuracy by 0.3% to 5.0%.

Large Reasoning Models (LRMs) have become powerful tools for complex problem solving, but their structured reasoning pathways can lead to unsafe outputs when exposed to harmful prompts. Existing safety alignment methods reduce harmful outputs but can degrade reasoning depth, leading to significant trade-offs in complex, multi-step tasks, and remain vulnerable to sophisticated jailbreak attacks. To address this, we introduce SAFEPATH, a lightweight alignment method that fine-tunes LRMs to emit a short, 8-token Safety Primer at the start of their reasoning, in response to harmful prompts, while leaving the rest of the reasoning process unsupervised. Empirical results across multiple benchmarks indicate that SAFEPATH effectively reduces harmful outputs while maintaining reasoning performance. Specifically, SAFEPATH reduces harmful responses by up to 90.0% and blocks 83.3% of jailbreak attempts in the DeepSeek-R1-Distill-Llama-8B model, while requiring 295.9x less compute than Direct Refusal and 314.1x less than SafeChain. We further introduce a zero-shot variant that requires no fine-tuning. In addition, we provide a comprehensive analysis of how existing methods in LLMs generalize, or fail, when applied to reasoning-centric models, revealing critical gaps and new directions for safer AI.

Before deploying autonomous agents in the real world, we need to be confident they will perform safely in novel situations. Ideally, we would expose agents to a very wide range of situations during training, allowing them to learn about every possible danger, but this is often impractical. This paper investigates safety and generalization from a limited number of training environments in deep reinforcement learning (RL). We find RL algorithms can fail dangerously on unseen test environments even when performing perfectly on training environments. Firstly, in a gridworld setting, we show that catastrophes can be significantly reduced with simple modifications, including ensemble model averaging and the use of a blocking classifier. In the more challenging CoinRun environment we find similar methods do not significantly reduce catastrophes. However, we do find that the uncertainty information from the ensemble is useful for predicting whether a catastrophe will occur within a few steps and hence whether human intervention should be requested.

Recent advancements in large language models (LLMs) have significantly advanced complex reasoning capabilities, particularly through extended chain-of-thought (CoT) reasoning that incorporates mechanisms such as backtracking, self-reflection and self-correction. Despite these developments, the self-correction abilities of LLMs during long CoT reasoning remain underexplored. And recent findings on overthinking suggest that such models often engage in unnecessarily redundant reasoning. In this work, we empirically show that the first reasoning step exerts a disproportionately large influence on the final prediction - errors introduced at this stage can substantially degrade subsequent reasoning quality. This phenomenon is consistently observed across two state-of-the-art open-source reasoning model families: DeepSeek-R1 and Qwen3. To address this, we propose an efficient sampling strategy that leverages a reward model to identify and retain high-quality first reasoning steps while discarding suboptimal ones, achieving up to a 70% reduction in inference cost without sacrificing accuracy. Finally, we introduce a new benchmark specifically constructed with deliberately flawed first reasoning steps to systematically evaluate model self-correction capabilities, offering a foundation for future research on robust reasoning in LLMs.

As unmanned aircraft systems (UASs) continue to integrate into the U.S. National Airspace System (NAS), there is a need to quantify the risk of airborne collisions between unmanned and manned aircraft to support regulation and standards development. Developing and certifying collision avoidance systems often rely on the extensive use of Monte Carlo collision risk analysis simulations using probabilistic models of aircraft flight. To train these models, high performance computing resources are required. We've prototyped a high performance computing workflow designed and deployed on the Lincoln Laboratory Supercomputing Center to process billions of observations of aircraft. However, the prototype has various computational and storage bottlenecks that limited rapid or more comprehensive analyses and models. In response, we have developed a novel workflow to take advantage of various job launch and task distribution technologies to improve performance. The workflow was benchmarked using two datasets of observations of aircraft, including a new dataset focused on the environment around aerodromes. Optimizing how the workflow was parallelized drastically reduced the execution time from weeks to days.

Despite the remarkable success of diffusion models in image generation, slow sampling remains a persistent issue. To accelerate the sampling process, prior studies have reformulated diffusion sampling as an ODE/SDE and introduced higher-order numerical methods. However, these methods often produce divergence artifacts, especially with a low number of sampling steps, which limits the achievable acceleration. In this paper, we investigate the potential causes of these artifacts and suggest that the small stability regions of these methods could be the principal cause. To address this issue, we propose two novel techniques. The first technique involves the incorporation of Heavy Ball (HB) momentum, a well-known technique for improving optimization, into existing diffusion numerical methods to expand their stability regions. We also prove that the resulting methods have first-order convergence. The second technique, called Generalized Heavy Ball (GHVB), constructs a new high-order method that offers a variable trade-off between accuracy and artifact suppression. Experimental results show that our techniques are highly effective in reducing artifacts and improving image quality, surpassing state-of-the-art diffusion solvers on both pixel-based and latent-based diffusion models for low-step sampling. Our research provides novel insights into the design of numerical methods for future diffusion work.

This paper studies generative flow networks (GFlowNets) to sample objects from the Boltzmann energy distribution via a sequence of actions. In particular, we focus on improving GFlowNet with partial inference: training flow functions with the evaluation of the intermediate states or transitions. To this end, the recently developed forward-looking GFlowNet reparameterizes the flow functions based on evaluating the energy of intermediate states. However, such an evaluation of intermediate energies may (i) be too expensive or impossible to evaluate and (ii) even provide misleading training signals under large energy fluctuations along the sequence of actions. To resolve this issue, we propose learning energy decompositions for GFlowNets (LED-GFN). Our main idea is to (i) decompose the energy of an object into learnable potential functions defined on state transitions and (ii) reparameterize the flow functions using the potential functions. In particular, to produce informative local credits, we propose to regularize the potential to change smoothly over the sequence of actions. It is also noteworthy that training GFlowNet with our learned potential can preserve the optimal policy. We empirically verify the superiority of LED-GFN in five problems including the generation of unstructured and maximum independent sets, molecular graphs, and RNA sequences.

This paper presents a comprehensive study on the unified module for accelerating stable-diffusion processes, specifically focusing on the lcm-lora module. Stable-diffusion processes play a crucial role in various scientific and engineering domains, and their acceleration is of paramount importance for efficient computational performance. The standard iterative procedures for solving fixed-source discrete ordinates problems often exhibit slow convergence, particularly in optically thick scenarios. To address this challenge, unconditionally stable diffusion-acceleration methods have been developed, aiming to enhance the computational efficiency of transport equations and discrete ordinates problems. This study delves into the theoretical foundations and numerical results of unconditionally stable diffusion synthetic acceleration methods, providing insights into their stability and performance for model discrete ordinates problems. Furthermore, the paper explores recent advancements in diffusion model acceleration, including on device acceleration of large diffusion models via gpu aware optimizations, highlighting the potential for significantly improved inference latency. The results and analyses in this study provide important insights into stable diffusion processes and have important ramifications for the creation and application of acceleration methods specifically, the lcm-lora module in a variety of computing environments.

While score-based generative models are the model of choice across diverse domains, there are limited tools available for controlling inference-time behavior in a principled manner, e.g. for composing multiple pretrained models. Existing classifier-free guidance methods use a simple heuristic to mix conditional and unconditional scores to approximately sample from conditional distributions. However, such methods do not approximate the intermediate distributions, necessitating additional 'corrector' steps. In this work, we provide an efficient and principled method for sampling from a sequence of annealed, geometric-averaged, or product distributions derived from pretrained score-based models. We derive a weighted simulation scheme which we call Feynman-Kac Correctors (FKCs) based on the celebrated Feynman-Kac formula by carefully accounting for terms in the appropriate partial differential equations (PDEs). To simulate these PDEs, we propose Sequential Monte Carlo (SMC) resampling algorithms that leverage inference-time scaling to improve sampling quality. We empirically demonstrate the utility of our methods by proposing amortized sampling via inference-time temperature annealing, improving multi-objective molecule generation using pretrained models, and improving classifier-free guidance for text-to-image generation. Our code is available at https://github.com/martaskrt/fkc-diffusion.

Resided at the intersection of multi-fidelity optimization (MFO) and Bayesian optimization (BO), MF BO has found a niche in solving expensive engineering design optimization problems, thanks to its advantages in incorporating physical and mathematical understandings of the problems, saving resources, addressing exploitation-exploration trade-off, considering uncertainty, and processing parallel computing. The increasing number of works dedicated to MF BO suggests the need for a comprehensive review of this advanced optimization technique. In this paper, we survey recent developments of two essential ingredients of MF BO: Gaussian process (GP) based MF surrogates and acquisition functions. We first categorize the existing MF modeling methods and MFO strategies to locate MF BO in a large family of surrogate-based optimization and MFO algorithms. We then exploit the common properties shared between the methods from each ingredient of MF BO to describe important GP-based MF surrogate models and review various acquisition functions. By doing so, we expect to provide a structured understanding of MF BO. Finally, we attempt to reveal important aspects that require further research for applications of MF BO in solving intricate yet important design optimization problems, including constrained optimization, high-dimensional optimization, optimization under uncertainty, and multi-objective optimization.

Climate-economic modeling under uncertainty presents significant computational challenges that may limit policymakers' ability to address climate change effectively. This paper explores neural network-based approaches for solving high-dimensional optimal control problems arising from models that incorporate ambiguity aversion in climate mitigation decisions. We develop a continuous-time endogenous-growth economic model that accounts for multiple mitigation pathways, including emission-free capital and carbon intensity reductions. Given the inherent complexity and high dimensionality of these models, traditional numerical methods become computationally intractable. We benchmark several neural network architectures against finite-difference generated solutions, evaluating their ability to capture the dynamic interactions between uncertainty, technology transitions, and optimal climate policy. Our findings demonstrate that appropriate neural architecture selection significantly impacts both solution accuracy and computational efficiency when modeling climate-economic systems under uncertainty. These methodological advances enable more sophisticated modeling of climate policy decisions, allowing for better representation of technology transitions and uncertainty-critical elements for developing effective mitigation strategies in the face of climate change.

The surging demand for cloud computing resources, driven by the rapid growth of sophisticated large-scale models and data centers, underscores the critical importance of efficient and adaptive resource allocation. As major tech enterprises deploy massive infrastructures with thousands of GPUs, existing cloud platforms still struggle with low resource utilization due to key challenges: capturing hierarchical indicator structures, modeling non-Gaussian distributions, and decision-making under uncertainty. To address these challenges, we propose HRAMONY, an adaptive Hierarchical Attention-based Resource Modeling and Decision-Making System. HARMONY combines hierarchical multi-indicator distribution forecasting and uncertainty-aware Bayesian decision-making. It introduces a novel hierarchical attention mechanism that comprehensively models complex inter-indicator dependencies, enabling accurate predictions that can adapt to evolving environment states. By transforming Gaussian projections into adaptive non-Gaussian distributions via Normalizing Flows. Crucially, HARMONY leverages the full predictive distributions in an adaptive Bayesian process, proactively incorporating uncertainties to optimize resource allocation while robustly meeting SLA constraints under varying conditions. Extensive evaluations across four large-scale cloud datasets demonstrate HARMONY's state-of-the-art performance, significantly outperforming nine established methods. A month-long real-world deployment validated HARMONY's substantial practical impact, realizing over 35,000 GPU hours in savings and translating to $100K+ in cost reduction, showcasing its remarkable economic value through adaptive, uncertainty-aware scaling. Our code is available at https://github.com/Floating-LY/HARMONY1.

Recent progress in neural forecasting accelerated improvements in the performance of large-scale forecasting systems. Yet, long-horizon forecasting remains a very difficult task. Two common challenges afflicting the task are the volatility of the predictions and their computational complexity. We introduce N-HiTS, a model which addresses both challenges by incorporating novel hierarchical interpolation and multi-rate data sampling techniques. These techniques enable the proposed method to assemble its predictions sequentially, emphasizing components with different frequencies and scales while decomposing the input signal and synthesizing the forecast. We prove that the hierarchical interpolation technique can efficiently approximate arbitrarily long horizons in the presence of smoothness. Additionally, we conduct extensive large-scale dataset experiments from the long-horizon forecasting literature, demonstrating the advantages of our method over the state-of-the-art methods, where N-HiTS provides an average accuracy improvement of almost 20% over the latest Transformer architectures while reducing the computation time by an order of magnitude (50 times). Our code is available at bit.ly/3VA5DoT

Many hybrid quantum-classical algorithms for the application of ground state energy estimation in quantum chemistry involve estimating the expectation value of a molecular Hamiltonian with respect to a quantum state through measurements on a quantum device. To guide the selection of measurement methods designed for this observable estimation problem, we propose a benchmark called CSHOREBench (Common States and Hamiltonians for ObseRvable Estimation Benchmark) that assesses the performance of these methods against a set of common molecular Hamiltonians and common states encountered during the runtime of hybrid quantum-classical algorithms. In CSHOREBench, we account for resource utilization of a quantum computer through measurements of a prepared state, and a classical computer through computational runtime spent in proposing measurements and classical post-processing of acquired measurement outcomes. We apply CSHOREBench considering a variety of measurement methods on Hamiltonians of size up to 16 qubits. Our discussion is aided by using the framework of decision diagrams which provides an efficient data structure for various randomized methods and illustrate how to derandomize distributions on decision diagrams. In numerical simulations, we find that the methods of decision diagrams and derandomization are the most preferable. In experiments on IBM quantum devices against small molecules, we observe that decision diagrams reduces the number of measurements made by classical shadows by more than 80%, that made by locally biased classical shadows by around 57%, and consistently require fewer quantum measurements along with lower classical computational runtime than derandomization. Furthermore, CSHOREBench is empirically efficient to run when considering states of random quantum ansatz with fixed depth.

Symbolic world modeling requires inferring and representing an environment's transitional dynamics as an executable program. Prior work has focused on largely deterministic environments with abundant interaction data, simple mechanics, and human guidance. We address a more realistic and challenging setting, learning in a complex, stochastic environment where the agent has only "one life" to explore a hostile environment without human guidance. We introduce OneLife, a framework that models world dynamics through conditionally-activated programmatic laws within a probabilistic programming framework. Each law operates through a precondition-effect structure, activating in relevant world states. This creates a dynamic computation graph that routes inference and optimization only through relevant laws, avoiding scaling challenges when all laws contribute to predictions about a complex, hierarchical state, and enabling the learning of stochastic dynamics even with sparse rule activation. To evaluate our approach under these demanding constraints, we introduce a new evaluation protocol that measures (a) state ranking, the ability to distinguish plausible future states from implausible ones, and (b) state fidelity, the ability to generate future states that closely resemble reality. We develop and evaluate our framework on Crafter-OO, our reimplementation of the Crafter environment that exposes a structured, object-oriented symbolic state and a pure transition function that operates on that state alone. OneLife can successfully learn key environment dynamics from minimal, unguided interaction, outperforming a strong baseline on 16 out of 23 scenarios tested. We also test OneLife's planning ability, with simulated rollouts successfully identifying superior strategies. Our work establishes a foundation for autonomously constructing programmatic world models of unknown, complex environments.

We study a K-armed bandit with delayed feedback and intermediate observations. We consider a model where intermediate observations have a form of a finite state, which is observed immediately after taking an action, whereas the loss is observed after an adversarially chosen delay. We show that the regime of the mapping of states to losses determines the complexity of the problem, irrespective of whether the mapping of actions to states is stochastic or adversarial. If the mapping of states to losses is adversarial, then the regret rate is of order (K+d)T (within log factors), where T is the time horizon and d is a fixed delay. This matches the regret rate of a K-armed bandit with delayed feedback and without intermediate observations, implying that intermediate observations are not helpful. However, if the mapping of states to losses is stochastic, we show that the regret grows at a rate of big(K+min{|mathcal{S|,d}big)T} (within log factors), implying that if the number |S| of states is smaller than the delay, then intermediate observations help. We also provide refined high-probability regret upper bounds for non-uniform delays, together with experimental validation of our algorithms.

Although AI systems have been applied in various fields and achieved impressive performance, their safety and reliability are still a big concern. This is especially important for safety-critical tasks. One shared characteristic of these critical tasks is their risk sensitivity, where small mistakes can cause big consequences and even endanger life. There are several factors that could be guidelines for the successful deployment of AI systems in sensitive tasks: (i) failure detection and out-of-distribution (OOD) detection; (ii) overfitting identification; (iii) uncertainty quantification for predictions; (iv) robustness to data perturbations. These factors are also challenges of current AI systems, which are major blocks for building safe and reliable AI. Specifically, the current AI algorithms are unable to identify common causes for failure detection. Furthermore, additional techniques are required to quantify the quality of predictions. All these contribute to inaccurate uncertainty quantification, which lowers trust in predictions. Hence obtaining accurate model uncertainty quantification and its further improvement are challenging. To address these issues, many techniques have been proposed, such as regularization methods and learning strategies. As vision and language are the most typical data type and have many open source benchmark datasets, this thesis will focus on vision-language data processing for tasks like classification, image captioning, and vision question answering. In this thesis, we aim to build a safeguard by further developing current techniques to ensure the accurate model uncertainty for safety-critical tasks.

We study the tradeoff between computational effort and classification accuracy in a cascade of deep neural networks. During inference, the user sets the acceptable accuracy degradation which then automatically determines confidence thresholds for the intermediate classifiers. As soon as the confidence threshold is met, inference terminates immediately without having to compute the output of the complete network. Confidence levels are derived directly from the softmax outputs of intermediate classifiers, as we do not train special decision functions. We show that using a softmax output as a confidence measure in a cascade of deep neural networks leads to a reduction of 15%-50% in the number of MAC operations while degrading the classification accuracy by roughly 1%. Our method can be easily incorporated into pre-trained non-cascaded architectures, as we exemplify on ResNet. Our main contribution is a method that dynamically adjusts the tradeoff between accuracy and computation without retraining the model.

Accurate prediction of major adverse cardiovascular events recurrence risk in acute myocardial infarction patients based on postoperative cardiac MRI and associated clinical notes is crucial for precision treatment and personalized intervention. Existing methods primarily focus on risk stratification capability while overlooking the need for intermediate robust reasoning and model interpretability in clinical practice. Moreover, end-to-end risk prediction using LLM/VLM faces significant challenges due to data limitations and modeling complexity. To bridge this gap, we propose CardioCoT, a novel two-stage hierarchical reasoning-enhanced survival analysis framework designed to enhance both model interpretability and predictive performance. In the first stage, we employ an evidence-augmented self-refinement mechanism to guide LLM/VLMs in generating robust hierarchical reasoning trajectories based on associated radiological findings. In the second stage, we integrate the reasoning trajectories with imaging data for risk model training and prediction. CardioCoT demonstrates superior performance in MACE recurrence risk prediction while providing interpretable reasoning processes, offering valuable insights for clinical decision-making.

Large Reasoning Models (LRMs) have achieved remarkable success on reasoning-intensive tasks such as mathematics and programming. However, their enhanced reasoning capabilities do not necessarily translate to improved safety performance-and in some cases, may even degrade it. This raises an important research question: how can we enhance the safety of LRMs? In this paper, we present a comprehensive empirical study on how to enhance the safety of LRMs through Supervised Fine-Tuning (SFT). Our investigation begins with an unexpected observation: directly distilling safe responses from DeepSeek-R1 fails to significantly enhance safety. We analyze this phenomenon and identify three key failure patterns that contribute to it. We then demonstrate that explicitly addressing these issues during the data distillation process can lead to substantial safety improvements. Next, we explore whether a long and complex reasoning process is necessary for achieving safety. Interestingly, we find that simply using short or template-based reasoning process can attain comparable safety performance-and are significantly easier for models to learn than more intricate reasoning chains. These findings prompt a deeper reflection on the role of reasoning in ensuring safety. Finally, we find that mixing math reasoning data during safety fine-tuning is helpful to balance safety and over-refusal. Overall, we hope our empirical study could provide a more holistic picture on enhancing the safety of LRMs. The code and data used in our experiments are released in https://github.com/thu-coai/LRM-Safety-Study.

The general sequential decision-making problem, which includes Markov decision processes (MDPs) and partially observable MDPs (POMDPs) as special cases, aims at maximizing a cumulative reward by making a sequence of decisions based on a history of observations and actions over time. Recent studies have shown that the sequential decision-making problem is statistically learnable if it admits a low-rank structure modeled by predictive state representations (PSRs). Despite these advancements, existing approaches typically involve oracles or steps that are computationally intractable. On the other hand, the upper confidence bound (UCB) based approaches, which have served successfully as computationally efficient methods in bandits and MDPs, have not been investigated for more general PSRs, due to the difficulty of optimistic bonus design in these more challenging settings. This paper proposes the first known UCB-type approach for PSRs, featuring a novel bonus term that upper bounds the total variation distance between the estimated and true models. We further characterize the sample complexity bounds for our designed UCB-type algorithms for both online and offline PSRs. In contrast to existing approaches for PSRs, our UCB-type algorithms enjoy computational tractability, last-iterate guaranteed near-optimal policy, and guaranteed model accuracy.

Diffusion probabilistic models (DPMs) have exhibited excellent performance for high-fidelity image generation while suffering from inefficient sampling. Recent works accelerate the sampling procedure by proposing fast ODE solvers that leverage the specific ODE form of DPMs. However, they highly rely on specific parameterization during inference (such as noise/data prediction), which might not be the optimal choice. In this work, we propose a novel formulation towards the optimal parameterization during sampling that minimizes the first-order discretization error of the ODE solution. Based on such formulation, we propose DPM-Solver-v3, a new fast ODE solver for DPMs by introducing several coefficients efficiently computed on the pretrained model, which we call empirical model statistics. We further incorporate multistep methods and a predictor-corrector framework, and propose some techniques for improving sample quality at small numbers of function evaluations (NFE) or large guidance scales. Experiments show that DPM-Solver-v3 achieves consistently better or comparable performance in both unconditional and conditional sampling with both pixel-space and latent-space DPMs, especially in 5sim10 NFEs. We achieve FIDs of 12.21 (5 NFE), 2.51 (10 NFE) on unconditional CIFAR10, and MSE of 0.55 (5 NFE, 7.5 guidance scale) on Stable Diffusion, bringing a speed-up of 15\%sim30\% compared to previous state-of-the-art training-free methods. Code is available at https://github.com/thu-ml/DPM-Solver-v3.

Recent Large Reasoning Models (LRMs) excel at complex reasoning tasks but often suffer from overthinking, generating overly long and redundant reasoning trajectories. To explore its essence, our empirical analysis reveals that LRMs are primarily limited to recognizing task properties (i.e., difficulty levels) like humans before solving the problem, leading to a one-size-fits-all reasoning process. Inspired by this, a pressing and natural question emerges: Can we explicitly bootstrap such ability to alleviate overthinking in LRMs? In this paper, we propose Think-How-to-Think (TH2T), a novel two-stage fine-tuning strategy that progressively inspires LRMs' difficulty cognition and redundancy cognition of LRMs. Specifically, we first inject difficulty hypnosis into output prefixes to guide the model toward adaptive reasoning depth, trained on a hybrid dataset mixing short and long reasoning paths. Then, we incorporate redundancy hypnosis, which supervises the intermediate reasoning steps to identify and eliminate unnecessary reasoning patterns. Experiments on 7B/14B/32B models demonstrate that TH2T significantly reduces inference costs by over 70% on easy tasks and 40% on hard tasks while maintaining performance stability. The resulting outputs exhibit clear signs of difficulty-aware capabilities and reduced redundancy (e.g., reflection and looping).

Despite their strong performance on reasoning tasks, large reasoning models (LRMs) often suffer from overthinking, producing unnecessarily long outputs and incurring high end-to-end latency, a significant limitation to their real-world deployment. To address overthinking, early-exit mechanisms have been proposed to terminate reasoning before typical completion, showing that this approach can effectively shorten generation length with minimal impact on accuracy. However, their reliance on probing mechanisms introduces a detection overhead that limits their end-to-end latency gains and compromises their generalizability across diverse problems. Inspired by the use of hidden states in speculative decoding, we propose SpecExit, a novel framework that predicts both future tokens and an early-exit signal directly from a lightweight draft model without probing overhead. Our method offers significant improvements, reducing average generation length by 66\% and achieving a 2.5x speedup in end-to-end latency compared to the speculative decoding baseline, without compromising accuracy. Our method leverages the inherent signals from hidden states to provide effective early-exit signals, suggesting broader use of hidden states for efficient reasoning. Our code is available at https://github.com/Tencent/AngelSlim.

Intermediate Representations (IRs) play a critical role in compiler design and program analysis, yet their comprehension by Large Language Models (LLMs) remains underexplored. In this paper, we present an explorative empirical study evaluating the capabilities of six state-of-the-art LLMs: GPT-4, GPT-3, DeepSeek, Gemma 2, Llama 3, and Code Llama, in understanding IRs. Specifically, we assess model performance across four core tasks: control flow graph reconstruction, decompilation, code summarization, and execution reasoning. While LLMs exhibit competence in parsing IR syntax and identifying high-level structures, they consistently struggle with instruction-level reasoning, especially in control flow reasoning, loop handling, and dynamic execution. Common failure modes include misinterpreting branching instructions, omitting critical operations, and relying on heuristic reasoning rather than precise instruction-level logic. Our findings highlight the need for IR-specific enhancements in LLM design. We recommend fine-tuning on structured IR datasets and integrating control-flow-sensitive architectures to improve model effectiveness. All experimental data and source code are publicly available at

Predicting not only the target but also an accurate measure of uncertainty is important for many machine learning applications and in particular safety-critical ones. In this work we study the calibration of uncertainty prediction for regression tasks which often arise in real-world systems. We show that the existing definition for calibration of a regression uncertainty [Kuleshov et al. 2018] has severe limitations in distinguishing informative from non-informative uncertainty predictions. We propose a new definition that escapes this caveat and an evaluation method using a simple histogram-based approach. Our method clusters examples with similar uncertainty prediction and compares the prediction with the empirical uncertainty on these examples. We also propose a simple, scaling-based calibration method that preforms as well as much more complex ones. We show results on both a synthetic, controlled problem and on the object detection bounding-box regression task using the COCO and KITTI datasets.

Score-based diffusion models, while achieving remarkable empirical performance, often suffer from low sampling speed, due to extensive function evaluations needed during the sampling phase. Despite a flurry of recent activities towards speeding up diffusion generative modeling in practice, theoretical underpinnings for acceleration techniques remain severely limited. In this paper, we design novel training-free algorithms to accelerate popular deterministic (i.e., DDIM) and stochastic (i.e., DDPM) samplers. Our accelerated deterministic sampler converges at a rate O(1/{T}^2) with T the number of steps, improving upon the O(1/T) rate for the DDIM sampler; and our accelerated stochastic sampler converges at a rate O(1/T), outperforming the rate O(1/T) for the DDPM sampler. The design of our algorithms leverages insights from higher-order approximation, and shares similar intuitions as popular high-order ODE solvers like the DPM-Solver-2. Our theory accommodates ell_2-accurate score estimates, and does not require log-concavity or smoothness on the target distribution.

We present a new accelerated stochastic second-order method that is robust to both gradient and Hessian inexactness, which occurs typically in machine learning. We establish theoretical lower bounds and prove that our algorithm achieves optimal convergence in both gradient and Hessian inexactness in this key setting. We further introduce a tensor generalization for stochastic higher-order derivatives. When the oracles are non-stochastic, the proposed tensor algorithm matches the global convergence of Nesterov Accelerated Tensor method. Both algorithms allow for approximate solutions of their auxiliary subproblems with verifiable conditions on the accuracy of the solution.

Recent advances in Chain-of-Thought (CoT) prompting have substantially improved the reasoning capabilities of Large Language Models (LLMs). However, these methods often suffer from overthinking, leading to unnecessarily lengthy or redundant reasoning traces. Existing approaches attempt to mitigate this issue through curating multiple reasoning chains for training LLMs, but their effectiveness is often constrained by the quality of the generated data and prone to overfitting. To address the challenge, we propose Reasoning Compression ThroUgh Stepwise Trials (ReCUT), a novel method aimed at balancing the accuracy and length of reasoning trajectory. Specifically, ReCUT employs a stepwise exploration mechanism and a long-short switched sampling strategy, enabling LLMs to incrementally generate diverse reasoning paths. These paths are evaluated and used to construct preference pairs to train two specialized models (Gemini LLMs)-one optimized for reasoning accuracy, the other for shorter reasoning. A final integrated model is obtained by interpolating the parameters of these two models. Experimental results across multiple math reasoning datasets and backbone models demonstrate that ReCUT significantly reduces reasoning lengths by approximately 30-50%, while maintaining or improving reasoning accuracy compared to various baselines. All codes and data will be released via https://github.com/NEUIR/ReCUT.

Chain-of-thoughts (CoT) requires large language models (LLMs) to generate intermediate steps before reaching the final answer, and has been proven effective to help LLMs solve complex reasoning tasks. However, the inner mechanism of CoT still remains largely unclear. In this paper, we empirically study the role of CoT tokens in LLMs on two compositional tasks: multi-digit multiplication and dynamic programming. While CoT is essential for solving these problems, we find that preserving only tokens that store intermediate results would achieve comparable performance. Furthermore, we observe that storing intermediate results in an alternative latent form will not affect model performance. We also randomly intervene some values in CoT, and notice that subsequent CoT tokens and the final answer would change correspondingly. These findings suggest that CoT tokens may function like variables in computer programs but with potential drawbacks like unintended shortcuts and computational complexity limits between tokens. The code and data are available at https://github.com/solitaryzero/CoTs_are_Variables.

When deploying machine learning models in high-stakes real-world environments such as health care, it is crucial to accurately assess the uncertainty concerning a model's prediction on abnormal inputs. However, there is a scarcity of literature analyzing this problem on medical data, especially on mixed-type tabular data such as Electronic Health Records. We close this gap by presenting a series of tests including a large variety of contemporary uncertainty estimation techniques, in order to determine whether they are able to identify out-of-distribution (OOD) patients. In contrast to previous work, we design tests on realistic and clinically relevant OOD groups, and run experiments on real-world medical data. We find that almost all techniques fail to achieve convincing results, partly disagreeing with earlier findings.

We study the design of sample-efficient algorithms for reinforcement learning in the presence of rich, high-dimensional observations, formalized via the Block MDP problem. Existing algorithms suffer from either 1) computational intractability, 2) strong statistical assumptions that are not necessarily satisfied in practice, or 3) suboptimal sample complexity. We address these issues by providing the first computationally efficient algorithm that attains rate-optimal sample complexity with respect to the desired accuracy level, with minimal statistical assumptions. Our algorithm, MusIK, combines systematic exploration with representation learning based on multi-step inverse kinematics, a learning objective in which the aim is to predict the learner's own action from the current observation and observations in the (potentially distant) future. MusIK is simple and flexible, and can efficiently take advantage of general-purpose function approximation. Our analysis leverages several new techniques tailored to non-optimistic exploration algorithms, which we anticipate will find broader use.

During recent years the interest of optimization and machine learning communities in high-probability convergence of stochastic optimization methods has been growing. One of the main reasons for this is that high-probability complexity bounds are more accurate and less studied than in-expectation ones. However, SOTA high-probability non-asymptotic convergence results are derived under strong assumptions such as the boundedness of the gradient noise variance or of the objective's gradient itself. In this paper, we propose several algorithms with high-probability convergence results under less restrictive assumptions. In particular, we derive new high-probability convergence results under the assumption that the gradient/operator noise has bounded central alpha-th moment for alpha in (1,2] in the following setups: (i) smooth non-convex / Polyak-Lojasiewicz / convex / strongly convex / quasi-strongly convex minimization problems, (ii) Lipschitz / star-cocoercive and monotone / quasi-strongly monotone variational inequalities. These results justify the usage of the considered methods for solving problems that do not fit standard functional classes studied in stochastic optimization.

We consider the problem of performing Bayesian inference in probabilistic models where observations are accompanied by uncertainty, referred to as "uncertain evidence." We explore how to interpret uncertain evidence, and by extension the importance of proper interpretation as it pertains to inference about latent variables. We consider a recently-proposed method "distributional evidence" as well as revisit two older methods: Jeffrey's rule and virtual evidence. We devise guidelines on how to account for uncertain evidence and we provide new insights, particularly regarding consistency. To showcase the impact of different interpretations of the same uncertain evidence, we carry out experiments in which one interpretation is defined as "correct." We then compare inference results from each different interpretation illustrating the importance of careful consideration of uncertain evidence.

Inference-Time Scaling (ITS) improves language models by allocating more computation at generation time. Particle Filtering (PF) has emerged as a strong ITS method for complex mathematical reasoning tasks, but it is vulnerable when guided by process reward models, which often assign overconfident scores early in the reasoning process. This causes PF to suffer from premature exploitation: it myopically commits to locally promising trajectories, prunes potentially correct hypotheses, and converges to suboptimal solutions. This failure mode, known as particle impoverishment, is especially severe under constrained computational budgets. To address this, we analyze the problem and identify two root causes: a lack of diversity in the particle set due to overconfident resampling and consequent inability to assess the potential of a reasoning path. We introduce Entropic Particle Filtering (ePF), an algorithm that integrates two new techniques to solve these issues. The first technique, Entropic Annealing (EA), directly mitigates particle impoverishment by monitoring search diversity via entropy; when diversity drops, it intervenes by dynamically annealing the resampling distribution to preserve exploration. The second, an enhancement called Look-ahead Modulation (LaM), adds a predictive guide to evaluate a state's potential based on its successors. On several challenging math benchmarks, ePF significantly outperforms strong baselines and achieves up to a 50 % relative improvement in task reward. Together, these methods improve PF's resilience by balancing the exploration of diverse solution spaces with the exploitation of high-reward regions, ultimately leading to higher-quality solutions.

We study the autonomous exploration (AX) problem proposed by Lim & Auer (2012). In this setting, the objective is to discover a set of epsilon-optimal policies reaching a set S_L^{rightarrow} of incrementally L-controllable states. We introduce a novel layered decomposition of the set of incrementally L-controllable states that is based on the iterative application of a state-expansion operator. We leverage these results to design Layered Autonomous Exploration (LAE), a novel algorithm for AX that attains a sample complexity of mathcal{O}(LS^{rightarrow}_{L(1+epsilon)}Gamma_{L(1+epsilon)} A ln^{12}(S^{rightarrow}_{L(1+epsilon)})/epsilon^2), where S^{rightarrow}_{L(1+epsilon)} is the number of states that are incrementally L(1+epsilon)-controllable, A is the number of actions, and Gamma_{L(1+epsilon)} is the branching factor of the transitions over such states. LAE improves over the algorithm of Tarbouriech et al. (2020a) by a factor of L^2 and it is the first algorithm for AX that works in a countably-infinite state space. Moreover, we show that, under a certain identifiability assumption, LAE achieves minimax-optimal sample complexity of mathcal{O}(LS^{rightarrow}_{L}Aln^{12}(S^{rightarrow}_{L})/epsilon^2), outperforming existing algorithms and matching for the first time the lower bound proved by Cai et al. (2022) up to logarithmic factors.

The Reduced Basis Method can be exploited in an efficient way only if the so-called affine dependence assumption on the operator and right-hand side of the considered problem with respect to the parameters is satisfied. When it is not, the Empirical Interpolation Method is usually used to recover this assumption approximately. In both cases, the Reduced Basis Method requires to access and modify the assembly routines of the corresponding computational code, leading to an intrusive procedure. In this work, we derive variants of the EIM algorithm and explain how they can be used to turn the Reduced Basis Method into a nonintrusive procedure. We present examples of aeroacoustic problems solved by integral equations and show how our algorithms can benefit from the linear algebra tools available in the considered code.

Rectified flow and reflow procedures have significantly advanced fast generation by progressively straightening ordinary differential equation (ODE) flows. They operate under the assumption that image and noise pairs, known as couplings, can be approximated by straight trajectories with constant velocity. However, we observe that modeling with constant velocity and using reflow procedures have limitations in accurately learning straight trajectories between pairs, resulting in suboptimal performance in few-step generation. To address these limitations, we introduce Constant Acceleration Flow (CAF), a novel framework based on a simple constant acceleration equation. CAF introduces acceleration as an additional learnable variable, allowing for more expressive and accurate estimation of the ODE flow. Moreover, we propose two techniques to further improve estimation accuracy: initial velocity conditioning for the acceleration model and a reflow process for the initial velocity. Our comprehensive studies on toy datasets, CIFAR-10, and ImageNet 64x64 demonstrate that CAF outperforms state-of-the-art baselines for one-step generation. We also show that CAF dramatically improves few-step coupling preservation and inversion over Rectified flow. Code is available at https://github.com/mlvlab/CAF{https://github.com/mlvlab/CAF}.

Diffusion-based image super-resolution methods have demonstrated significant advantages over GAN-based approaches, particularly in terms of perceptual quality. Building upon a lengthy Markov chain, diffusion-based methods possess remarkable modeling capacity, enabling them to achieve outstanding performance in real-world scenarios. Unlike previous methods that focus on modifying the noise schedule or sampling process to enhance performance, our approach emphasizes the improved utilization of LR information. We find that different regions of the LR image can be viewed as corresponding to different timesteps in a diffusion process, where flat areas are closer to the target HR distribution but edge and texture regions are farther away. In these flat areas, applying a slight noise is more advantageous for the reconstruction. We associate this characteristic with uncertainty and propose to apply uncertainty estimate to guide region-specific noise level control, a technique we refer to as Uncertainty-guided Noise Weighting. Pixels with lower uncertainty (i.e., flat regions) receive reduced noise to preserve more LR information, therefore improving performance. Furthermore, we modify the network architecture of previous methods to develop our Uncertainty-guided Perturbation Super-Resolution (UPSR) model. Extensive experimental results demonstrate that, despite reduced model size and training overhead, the proposed UWSR method outperforms current state-of-the-art methods across various datasets, both quantitatively and qualitatively.

Simulations of turbulent flows in 3D are one of the most expensive simulations in computational fluid dynamics (CFD). Many works have been written on surrogate models to replace numerical solvers for fluid flows with faster, learned, autoregressive models. However, the intricacies of turbulence in three dimensions necessitate training these models with very small time steps, while generating realistic flow states requires either long roll-outs with many steps and significant error accumulation or starting from a known, realistic flow state - something we aimed to avoid in the first place. Instead, we propose to approach turbulent flow simulation as a generative task directly learning the manifold of all possible turbulent flow states without relying on any initial flow state. For our experiments, we introduce a challenging 3D turbulence dataset of high-resolution flows and detailed vortex structures caused by various objects and derive two novel sample evaluation metrics for turbulent flows. On this dataset, we show that our generative model captures the distribution of turbulent flows caused by unseen objects and generates high-quality, realistic samples amenable for downstream applications without access to any initial state.

Large language models (LLMs) often struggle with maintaining accuracy across a sequence of intermediate reasoning steps in mathematical reasoning, leading to error propagation that undermines the final result. The current methodology to mitigate this issue primarily involves using a verifier model to assess the correctness of generated solution candidates, focusing either on the overall reasoning path or on an incomplete reasoning path. By rethinking this approach, we argue that assessing potentials of incomplete reasoning paths could be more advantageous as it guides towards correct final answers, transforming the task into a planning problem. Our proposed verifier, the Outcome-supervision Value Model (OVM), employs outcome supervision for training, offering an efficient and intuitive method for planning by prioritizing steps that lead to accurate conclusions over mere per-step correctness. Furthermore, the OVM eschews the need for labor-intensive annotations on step-level correctness, enhancing its scalability. Our experiments on two multi-step mathematical reasoning datasets, GSM8K and Game of 24, demonstrate the superior performance of the OVM model. Notably, in GSM8K, our OVM-7B model achieves state-of-the-art results among LLMs up to 13B parameters; especially it does not utilize GPT-4 or code execution. These findings offer a novel perspective on the role of outcome supervision in training verifiers for multi-step reasoning tasks and provide theoretical justification for its advantage in value estimation for planning.

This paper presents a critical examination of current approaches to replicating OpenAI's O1 model capabilities, with particular focus on the widespread but often undisclosed use of knowledge distillation techniques. While our previous work explored the fundamental technical path to O1 replication, this study reveals how simple distillation from O1's API, combined with supervised fine-tuning, can achieve superior performance on complex mathematical reasoning tasks. Through extensive experiments, we show that a base model fine-tuned on simply tens of thousands of samples O1-distilled long-thought chains outperforms O1-preview on the American Invitational Mathematics Examination (AIME) with minimal technical complexity. Moreover, our investigation extends beyond mathematical reasoning to explore the generalization capabilities of O1-distilled models across diverse tasks: hallucination, safety and open-domain QA. Notably, despite training only on mathematical problem-solving data, our models demonstrated strong generalization to open-ended QA tasks and became significantly less susceptible to sycophancy after fine-tuning. We deliberately make this finding public to promote transparency in AI research and to challenge the current trend of obscured technical claims in the field. Our work includes: (1) A detailed technical exposition of the distillation process and its effectiveness, (2) A comprehensive benchmark framework for evaluating and categorizing O1 replication attempts based on their technical transparency and reproducibility, (3) A critical discussion of the limitations and potential risks of over-relying on distillation approaches, our analysis culminates in a crucial bitter lesson: while the pursuit of more capable AI systems is important, the development of researchers grounded in first-principles thinking is paramount.

Chain of Thought (CoT) of multi-step benefits from the logical structure of the reasoning steps and task-specific actions, significantly enhancing the mathematical reasoning capabilities of large language models. As the prevalence of long CoT, the number of reasoning steps exceeds manageable token limits and leads to higher computational demands. Inspired by the fundamental logic of human cognition, ``derive, then reduce'', we conceptualize the standard multi-step CoT as a novel Markov Chain of Thought (MCoT). In this study, we consider the mathematical reasoning task, defining each reasoning step as text accompanied by a Python code snippet. To facilitate a longer reasoning path, self-correction is enabled through interactions with the code interpreter. Our MCoT aims to compress previous reasoning steps into a simplified question, enabling efficient next-step inference without relying on a lengthy KV cache. In our experiments, we curate the MCoTInstruct dataset, and the empirical results indicate that MCoT not only significantly enhances efficiency but also maintains comparable accuracy. While much remains to be explored, this work paves the way for exploring the long CoT reasoning abilities of LLMs.

When training neural networks, it has been widely observed that a large step size is essential in stochastic gradient descent (SGD) for obtaining superior models. However, the effect of large step sizes on the success of SGD is not well understood theoretically. Several previous works have attributed this success to the stochastic noise present in SGD. However, we show through a novel set of experiments that the stochastic noise is not sufficient to explain good non-convex training, and that instead the effect of a large learning rate itself is essential for obtaining best performance.We demonstrate the same effects also in the noise-less case, i.e. for full-batch GD. We formally prove that GD with large step size -- on certain non-convex function classes -- follows a different trajectory than GD with a small step size, which can lead to convergence to a global minimum instead of a local one. Our settings provide a framework for future analysis which allows comparing algorithms based on behaviors that can not be observed in the traditional settings.

The demand for synthetic data in mathematical reasoning has increased due to its potential to enhance the mathematical capabilities of large language models (LLMs). However, ensuring the validity of intermediate reasoning steps remains a significant challenge, affecting data quality. While formal verification via theorem provers effectively validates LLM reasoning, the autoformalisation of mathematical proofs remains error-prone. In response, we introduce iterative autoformalisation, an approach that iteratively refines theorem prover formalisation to mitigate errors, thereby increasing the execution rate on the Lean prover from 60% to 87%. Building upon that, we introduce Theorem Prover as a Judge (TP-as-a-Judge), a method that employs theorem prover formalisation to rigorously assess LLM intermediate reasoning, effectively integrating autoformalisation with synthetic data generation. Finally, we present Reinforcement Learning from Theorem Prover Feedback (RLTPF), a framework that replaces human annotation with theorem prover feedback in Reinforcement Learning from Human Feedback (RLHF). Across multiple LLMs, applying TP-as-a-Judge and RLTPF improves benchmarks with only 3,508 samples, achieving 5.56% accuracy gain on Mistral-7B for MultiArith, 6.00% on Llama-2-7B for SVAMP, and 3.55% on Llama-3.1-8B for AQUA.

Policy gradient is a widely utilized and foundational algorithm in the field of reinforcement learning (RL). Renowned for its convergence guarantees and stability compared to other RL algorithms, its practical application is often hindered by sensitivity to hyper-parameters, particularly the step-size. In this paper, we introduce the integration of the Polyak step-size in RL, which automatically adjusts the step-size without prior knowledge. To adapt this method to RL settings, we address several issues, including unknown f* in the Polyak step-size. Additionally, we showcase the performance of the Polyak step-size in RL through experiments, demonstrating faster convergence and the attainment of more stable policies.

We introduce a novel framework for efficient sampling from complex, unnormalised target distributions by exploiting multiscale dynamics. Traditional score-based sampling methods either rely on learned approximations of the score function or involve computationally expensive nested Markov chain Monte Carlo (MCMC) loops. In contrast, the proposed approach leverages stochastic averaging within a slow-fast system of stochastic differential equations (SDEs) to estimate intermediate scores along a diffusion path without training or inner-loop MCMC. Two algorithms are developed under this framework: MultALMC, which uses multiscale annealed Langevin dynamics, and MultCDiff, based on multiscale controlled diffusions for the reverse-time Ornstein-Uhlenbeck process. Both overdamped and underdamped variants are considered, with theoretical guarantees of convergence to the desired diffusion path. The framework is extended to handle heavy-tailed target distributions using Student's t-based noise models and tailored fast-process dynamics. Empirical results across synthetic and real-world benchmarks, including multimodal and high-dimensional distributions, demonstrate that the proposed methods are competitive with existing samplers in terms of accuracy and efficiency, without the need for learned models.

Reasoning is a core capability of large language models, yet understanding how they learn and perform multi-step reasoning remains an open problem. In this study, we explore how different architectures and training methods affect model multi-step reasoning capabilities within a cellular automata framework. By training on state sequences generated with random Boolean functions for random initial conditions to exclude memorization, we demonstrate that most neural architectures learn to abstract the underlying rules. While models achieve high accuracy in next-state prediction, their performance declines sharply if multi-step reasoning is required. We confirm that increasing model depth plays a crucial role for sequential computations. We demonstrate that an extension of the effective model depth with recurrence, memory, and test-time compute scaling substantially enhances reasoning capabilities.

We give a simple, fully correct, and assumption-light replacement for the contested "domain-extension" in Step 9 of a recent windowed-QFT lattice algorithm with complex-Gaussian windows~chen2024quantum. The published Step~9 suffers from a periodicity/support mismatch. We present a pair-shift difference construction that coherently cancels all unknown offsets, produces an exact uniform CRT-coset state over Z_{P}, and then uses the QFT to enforce the intended modular linear relation. The unitary is reversible, uses poly(log M_2) gates, and preserves the algorithm's asymptotics. Project Page: https://github.com/yifanzhang-pro/quantum-lattice.

Test-time compute has led to remarkable success in the large language model (LLM) community, particularly for complex tasks, where longer chains of thought (CoTs) are generated to enhance reasoning capabilities. However, growing evidence reveals that such reasoning models often produce CoTs plagued by excessive redundancy, including unnecessary verification steps and repetitive reasoning shifts. The root cause lies in post-training of them that overly rely on outcome reward paradigms, as the data of process reward paradigms, which regulate intermediate reasoning steps, is difficult to construct at scale. To address this, we propose PI, a novel framework for Test-time Prompt Intervention. PI provides an interface to dynamically guide and regulate reasoning paths during inference through timely (When module) and proper (How module) interventions and post-intervention sampling (Which module). This allows human problem-solving expertise and cognitive science principles to be seamlessly integrated into LLMs' reasoning processes, enhancing controllability and interpretability. Extensive experiments across multiple models and datasets demonstrate that PI significantly shortens CoTs while reducing hallucination, yielding more concise and reliable reasoning.

Many state-of-the-art hyperparameter optimization (HPO) algorithms rely on model-based optimizers that learn surrogate models of the target function to guide the search. Gaussian processes are the de facto surrogate model due to their ability to capture uncertainty but they make strong assumptions about the observation noise, which might not be warranted in practice. In this work, we propose to leverage conformalized quantile regression which makes minimal assumptions about the observation noise and, as a result, models the target function in a more realistic and robust fashion which translates to quicker HPO convergence on empirical benchmarks. To apply our method in a multi-fidelity setting, we propose a simple, yet effective, technique that aggregates observed results across different resource levels and outperforms conventional methods across many empirical tasks.

Large language models (LLMs) excel in many tasks but struggle to accurately quantify uncertainty in their generated responses. This limitation makes it challenging to detect misinformation and ensure reliable decision-making. Existing uncertainty quantification (UQ) methods for LLMs are primarily prompt-wise rather than response-wise, often requiring multiple response samples, which incurs high computational costs. Moreover, LLMs have been shown to be overconfident, particularly when using reasoning steps to derive their answers. In this work, we propose CoT-UQ, a response-wise UQ framework that integrates LLMs' inherent reasoning capabilities through Chain-of-Thought (CoT) into the UQ process. CoT-UQ captures critical information during inference by extracting keywords from each reasoning step and assessing their importance to the final answer. This key reasoning information is then aggregated to produce a final uncertainty estimate. We conduct extensive experiments based on LLaMA Family with model sizes varying from 8B to 13B across logical and mathematical reasoning tasks. Experimental results demonstrate that CoT-UQ significantly outperforms existing UQ methods, achieving an average improvement of 5.9% AUROC compared to current UQ methods. The code is available at: https://github.com/ZBox1005/CoT-UQ.

We present VAPO, Value-based Augmented Proximal Policy Optimization framework for reasoning models., a novel framework tailored for reasoning models within the value-based paradigm. Benchmarked the AIME 2024 dataset, VAPO, built on the Qwen 32B pre-trained model, attains a state-of-the-art score of 60.4. In direct comparison under identical experimental settings, VAPO outperforms the previously reported results of DeepSeek-R1-Zero-Qwen-32B and DAPO by more than 10 points. The training process of VAPO stands out for its stability and efficiency. It reaches state-of-the-art performance within a mere 5,000 steps. Moreover, across multiple independent runs, no training crashes occur, underscoring its reliability. This research delves into long chain-of-thought (long-CoT) reasoning using a value-based reinforcement learning framework. We pinpoint three key challenges that plague value-based methods: value model bias, the presence of heterogeneous sequence lengths, and the sparsity of reward signals. Through systematic design, VAPO offers an integrated solution that effectively alleviates these challenges, enabling enhanced performance in long-CoT reasoning tasks.

Recent advances leverage post-training to enhance model reasoning performance, which typically requires costly training pipelines and still suffers from inefficient, overly lengthy outputs. We introduce Speculative Thinking, a training-free framework that enables large reasoning models to guide smaller ones during inference at the reasoning level, distinct from speculative decoding, which operates at the token level. Our approach is based on two observations: (1) reasoning-supportive tokens such as "wait" frequently appear after structural delimiters like "\n\n", serving as signals for reflection or continuation; and (2) larger models exhibit stronger control over reflective behavior, reducing unnecessary backtracking while improving reasoning quality. By strategically delegating reflective steps to a more capable model, our method significantly boosts the reasoning accuracy of reasoning models while shortening their output. With the assistance of the 32B reasoning model, the 1.5B model's accuracy on MATH500 increases from 83.2% to 89.4%, marking a substantial improvement of 6.2%. Simultaneously, the average output length is reduced from 5439 tokens to 4583 tokens, representing a 15.7% decrease. Moreover, when applied to a non-reasoning model (Qwen-2.5-7B-Instruct), our framework boosts its accuracy from 74.0% to 81.8% on the same benchmark, achieving a relative improvement of 7.8%.

We introduced a novel method to solve Bayesian inverse problems governed by PDE equations with a hybrid two-level MCMC where we took advantage of the AI surrogate model speed and the accuracy of numerical models. We show theoretically the potential to solve Bayesian inverse problems accurately with only a small number of numerical samples when the AI surrogate model error is small. Several numerical experiment results are included which demonstrates the advantage of the hybrid method.

Continuous latent variables (LVs) are a key ingredient of many generative models, as they allow modelling expressive mixtures with an uncountable number of components. In contrast, probabilistic circuits (PCs) are hierarchical discrete mixtures represented as computational graphs composed of input, sum and product units. Unlike continuous LV models, PCs provide tractable inference but are limited to discrete LVs with categorical (i.e. unordered) states. We bridge these model classes by introducing probabilistic integral circuits (PICs), a new language of computational graphs that extends PCs with integral units representing continuous LVs. In the first place, PICs are symbolic computational graphs and are fully tractable in simple cases where analytical integration is possible. In practice, we parameterise PICs with light-weight neural nets delivering an intractable hierarchical continuous mixture that can be approximated arbitrarily well with large PCs using numerical quadrature. On several distribution estimation benchmarks, we show that such PIC-approximating PCs systematically outperform PCs commonly learned via expectation-maximization or SGD.

We present an ultra-efficient post-training method for shortcutting large-scale pre-trained flow matching diffusion models into efficient few-step samplers, enabled by novel velocity field self-distillation. While shortcutting in flow matching, originally introduced by shortcut models, offers flexible trajectory-skipping capabilities, it requires a specialized step-size embedding incompatible with existing models unless retraining from scratchx2013a process nearly as costly as pretraining itself. Our key contribution is thus imparting a more aggressive shortcut mechanism to standard flow matching models (e.g., Flux), leveraging a unique distillation principle that obviates the need for step-size embedding. Working on the velocity field rather than sample space and learning rapidly from self-guided distillation in an online manner, our approach trains efficiently, e.g., producing a 3-step Flux less than one A100 day. Beyond distillation, our method can be incorporated into the pretraining stage itself, yielding models that inherently learn efficient, few-step flows without compromising quality. This capability also enables, to our knowledge, the first few-shot distillation method (e.g., 10 text-image pairs) for dozen-billion-parameter diffusion models, delivering state-of-the-art performance at almost free cost.

The software package Volna-OP2 is a robust and efficient code capable of simulating the complete life cycle of a tsunami whilst harnessing the latest High Performance Computing (HPC) architectures. In this paper, a comprehensive error analysis and scalability study of the GPU version of the code is presented. A novel decomposition of the numerical errors into the dispersion and dissipation components is explored. Most tsunami codes exhibit amplitude smearing and/or phase lagging/leading, so the decomposition shown here is a new approach and novel tool for explaining these occurrences. It is the first time that the errors of a tsunami code have been assessed in this manner. To date, Volna-OP2 has been widely used by the tsunami modelling community. In particular its computational efficiency has allowed various sensitivity analyses and uncertainty quantification studies. Due to the number of simulations required, there is always a trade-off between accuracy and runtime when carrying out these statistical studies. The analysis presented in this paper will guide the user towards an acceptable level of accuracy within a given runtime.

Density of the reachable states can help understand the risk of safety-critical systems, especially in situations when worst-case reachability is too conservative. Recent work provides a data-driven approach to compute the density distribution of autonomous systems' forward reachable states online. In this paper, we study the use of such approach in combination with model predictive control for verifiable safe path planning under uncertainties. We first use the learned density distribution to compute the risk of collision online. If such risk exceeds the acceptable threshold, our method will plan for a new path around the previous trajectory, with the risk of collision below the threshold. Our method is well-suited to handle systems with uncertainties and complicated dynamics as our data-driven approach does not need an analytical form of the systems' dynamics and can estimate forward state density with an arbitrary initial distribution of uncertainties. We design two challenging scenarios (autonomous driving and hovercraft control) for safe motion planning in environments with obstacles under system uncertainties. We first show that our density estimation approach can reach a similar accuracy as the Monte-Carlo-based method while using only 0.01X training samples. By leveraging the estimated risk, our algorithm achieves the highest success rate in goal reaching when enforcing the safety rate above 0.99.

In this paper, we consider non-convex multi-block bilevel optimization (MBBO) problems, which involve mgg 1 lower level problems and have important applications in machine learning. Designing a stochastic gradient and controlling its variance is more intricate due to the hierarchical sampling of blocks and data and the unique challenge of estimating hyper-gradient. We aim to achieve three nice properties for our algorithm: (a) matching the state-of-the-art complexity of standard BO problems with a single block; (b) achieving parallel speedup by sampling I blocks and sampling B samples for each sampled block per-iteration; (c) avoiding the computation of the inverse of a high-dimensional Hessian matrix estimator. However, it is non-trivial to achieve all of these by observing that existing works only achieve one or two of these properties. To address the involved challenges for achieving (a, b, c), we propose two stochastic algorithms by using advanced blockwise variance-reduction techniques for tracking the Hessian matrices (for low-dimensional problems) or the Hessian-vector products (for high-dimensional problems), and prove an iteration complexity of O(mepsilon^{-3I(I<m)}{II} + mepsilon^{-3}{IB}) for finding an epsilon-stationary point under appropriate conditions. We also conduct experiments to verify the effectiveness of the proposed algorithms comparing with existing MBBO algorithms.

Machine learning interatomic potentials (MLIPs) have become increasingly effective at approximating quantum mechanical calculations at a fraction of the computational cost. However, lower errors on held out test sets do not always translate to improved results on downstream physical property prediction tasks. In this paper, we propose testing MLIPs on their practical ability to conserve energy during molecular dynamic simulations. If passed, improved correlations are found between test errors and their performance on physical property prediction tasks. We identify choices which may lead to models failing this test, and use these observations to improve upon highly-expressive models. The resulting model, eSEN, provides state-of-the-art results on a range of physical property prediction tasks, including materials stability prediction, thermal conductivity prediction, and phonon calculations.

Large language models (LLMs) have attracted considerable attention in various fields for their cost-effective solutions to diverse challenges, especially with advancements in instruction tuning and quantization. E-commerce, with its complex tasks and extensive product-user interactions, presents a promising application area for LLMs. However, the domain-specific concepts and knowledge inherent in e-commerce pose significant challenges for adapting general LLMs. To address this issue, we developed EC-Guide https://github.com/fzp0424/EC-Guide-KDDUP-2024, a comprehensive e-commerce guide for instruction tuning and quantization of LLMs. We also heuristically integrated Chain-of-Thought (CoT) during inference to enhance arithmetic performance. Our approach achieved the 2nd place in Track 2 and 5th place in Track 5 at the Amazon KDD Cup'24 https://www.aicrowd.com/challenges/amazon-kdd-cup-2024-multi-task-online-shopping-challenge-for-llms. Additionally, our solution is model-agnostic, enabling effective scalability across larger systems.

Crystalline materials are a fundamental component in next-generation technologies, yet modeling their distribution presents unique computational challenges. Of the plausible arrangements of atoms in a periodic lattice only a vanishingly small percentage are thermodynamically stable, which is a key indicator of the materials that can be experimentally realized. Two fundamental tasks in this area are to (a) predict the stable crystal structure of a known composition of elements and (b) propose novel compositions along with their stable structures. We present FlowMM, a pair of generative models that achieve state-of-the-art performance on both tasks while being more efficient and more flexible than competing methods. We generalize Riemannian Flow Matching to suit the symmetries inherent to crystals: translation, rotation, permutation, and periodic boundary conditions. Our framework enables the freedom to choose the flow base distributions, drastically simplifying the problem of learning crystal structures compared with diffusion models. In addition to standard benchmarks, we validate FlowMM's generated structures with quantum chemistry calculations, demonstrating that it is about 3x more efficient, in terms of integration steps, at finding stable materials compared to previous open methods.

Quantifying uncertainty is important for actionable predictions in real-world applications. A crucial part of predictive uncertainty quantification is the estimation of epistemic uncertainty, which is defined as an integral of the product between a divergence function and the posterior. Current methods such as Deep Ensembles or MC dropout underperform at estimating the epistemic uncertainty, since they primarily consider the posterior when sampling models. We suggest Quantification of Uncertainty with Adversarial Models (QUAM) to better estimate the epistemic uncertainty. QUAM identifies regions where the whole product under the integral is large, not just the posterior. Consequently, QUAM has lower approximation error of the epistemic uncertainty compared to previous methods. Models for which the product is large correspond to adversarial models (not adversarial examples!). Adversarial models have both a high posterior as well as a high divergence between their predictions and that of a reference model. Our experiments show that QUAM excels in capturing epistemic uncertainty for deep learning models and outperforms previous methods on challenging tasks in the vision domain.

Recent studies show that Large Language Models (LLMs) achieve strong reasoning capabilities through supervised fine-tuning or reinforcement learning. However, a key approach, the Process Reward Model (PRM), suffers from reward hacking, making it unreliable in identifying the best intermediate steps. In this paper, we propose a novel reward model approach, Hierarchical Reward Model (HRM), which evaluates both individual and consecutive reasoning steps from fine-grained and coarse-grained level. HRM performs better in assessing reasoning coherence and self-reflection, particularly when the previous reasoning step is incorrect. Furthermore, to address the inefficiency of autonomous generating PRM training data via Monte Carlo Tree Search (MCTS), we introduce a lightweight and effective data augmentation strategy called Hierarchical Node Compression (HNC) based on node merging (combining two consecutive reasoning steps into one step) in the tree structure. This approach diversifies MCTS results for HRM with negligible computational overhead, enhancing label robustness by introducing noise. Empirical results on the PRM800K dataset demonstrate that HRM, in conjunction with HNC, achieves superior stability and reliability in evaluation compared to PRM. Furthermore, cross-domain evaluations on MATH500 and GSM8K confirm HRM's superior generalization and robustness across diverse reasoning tasks. The code for all experiments will be released at https: //github.com/tengwang0318/hierarchial_reward_model.

We present a complete formalization in Isabelle/HOL of the object part of an equivalence between L-mosaics and bounded join-semilattices, employing an AI-assisted methodology that integrates large language models as reasoning assistants throughout the proof development process. The equivalence was originally established by Cangiotti, Linzi, and Talotti in their study of hypercompositional structures related to orthomodular lattices and quantum logic. Our formalization rigorously verifies the main theoretical result and demonstrates the mutual inverse property of the transformations establishing this equivalence. The development showcases both the mathematical depth of multivalued algebraic operations and the potential for AI-enhanced interactive theorem proving in tackling complex formalization projects.

Recent advances in inference time scaling with extended long chain-of thought have significantly improved the reasoning capabilities of both general and medical large language models (LLMs). However, these models tend to engage in lengthy reasoning processes regardless of the difficulty of the input question, leading to increased inference costs in real-world applications. Therefore, enabling adaptive thinking where models think less for simpler questions and think more for complex ones is critical for the effective use of medical LLMs in practice. Despite its importance, there is a lack of end-to-end approaches designed to enhance the adaptive thinking capabilities of medical LLMs while providing a comprehensive examination of the trade-off between performance and computational cost. To bridge this gap, we propose AdaThink-Med, the first end-to-end framework designed to enhance adaptive thinking ability in medical reasoning models with uncertainty-guided length calibration. AdaThink-Med first generates multiple candidate outputs for each question, evaluates the correctness and uncertainty of each candidate, and then estimates problem difficulty via an uncertainty-guided length calibration module. For outputs with low difficulty and correct answers, the framework penalizes longer reasoning paths; whereas for those with high difficulty and incorrect answers, it encourages extending the chain of thought to explore alternative solutions. On six public medical QA benchmarks, AdaThink-Med achieves up to 6.4x length reduction on average while retaining performance with only minimal degradation. Intriguingly, we observe that AdaThink-Med spontaneously develops two distinct reasoning modes, which we characterize as "non-thinking" and "thinking", demonstrating the model's ability to suppress redundant reasoning processes dynamically.

The capacity for complex mathematical reasoning is a key benchmark for artificial intelligence. While reinforcement learning (RL) applied to LLMs shows promise, progress is significantly hindered by the lack of large-scale training data that is sufficiently challenging, possesses verifiable answer formats suitable for RL, and is free from contamination with evaluation benchmarks. To address these limitations, we introduce DeepMath-103K, a new, large-scale dataset comprising approximately 103K mathematical problems, specifically designed to train advanced reasoning models via RL. DeepMath-103K is curated through a rigorous pipeline involving source analysis, stringent decontamination against numerous benchmarks, and filtering for high difficulty (primarily Levels 5-9), significantly exceeding existing open resources in challenge. Each problem includes a verifiable final answer, enabling rule-based RL, and three distinct R1-generated solutions suitable for diverse training paradigms like supervised fine-tuning or distillation. Spanning a wide range of mathematical topics, DeepMath-103K promotes the development of generalizable reasoning. We demonstrate that models trained on DeepMath-103K achieve significant improvements on challenging mathematical benchmarks, validating its effectiveness. We release DeepMath-103K publicly to facilitate community progress in building more capable AI reasoning systems: https://github.com/zwhe99/DeepMath.

We focus on agile, continuous, and terrain-adaptive jumping of quadrupedal robots in discontinuous terrains such as stairs and stepping stones. Unlike single-step jumping, continuous jumping requires accurately executing highly dynamic motions over long horizons, which is challenging for existing approaches. To accomplish this task, we design a hierarchical learning and control framework, which consists of a learned heightmap predictor for robust terrain perception, a reinforcement-learning-based centroidal-level motion policy for versatile and terrain-adaptive planning, and a low-level model-based leg controller for accurate motion tracking. In addition, we minimize the sim-to-real gap by accurately modeling the hardware characteristics. Our framework enables a Unitree Go1 robot to perform agile and continuous jumps on human-sized stairs and sparse stepping stones, for the first time to the best of our knowledge. In particular, the robot can cross two stair steps in each jump and completes a 3.5m long, 2.8m high, 14-step staircase in 4.5 seconds. Moreover, the same policy outperforms baselines in various other parkour tasks, such as jumping over single horizontal or vertical discontinuities. Experiment videos can be found at https://yxyang.github.io/jumping\_cod/.

Test-Time Scaling (TTS) is a promising approach to progressively elicit the model's intelligence during inference. Recently, training-based TTS methods, such as continued reinforcement learning (RL), have further surged in popularity, while training-free TTS methods are gradually fading from prominence. However, the additional computation overhead of training amplifies the burden on test-time scaling. In this paper, we focus on training-free TTS methods for reasoning. We first design Conditional Step-level Self-refinement, a fine-grained sequential scaling method guided by process verification. On top of its effectiveness, we further combine it with other classical parallel scaling methods at the step level, to introduce a novel inference paradigm called Hybrid Test-Time Scaling. Extensive experiments on five instruction-tuned LLMs across different scales (3B-14B) and families demonstrate that hybrid strategy incorporating various training-free TTS methods at a fine granularity has considerable potential for expanding the reasoning performance boundaries of LLMs.