Daily Papers

Category-Agnostic Pose Estimation (CAPE) localizes keypoints across diverse object categories with a single model, using one or a few annotated support images. Recent works have shown that using a pose graph (i.e., treating keypoints as nodes in a graph rather than isolated points) helps handle occlusions and break symmetry. However, these methods assume a static pose graph with equal-weight edges, leading to suboptimal results. We introduce EdgeCape, a novel framework that overcomes these limitations by predicting the graph's edge weights which optimizes localization. To further leverage structural priors, we propose integrating Markovian Structural Bias, which modulates the self-attention interaction between nodes based on the number of hops between them. We show that this improves the model's ability to capture global spatial dependencies. Evaluated on the MP-100 benchmark, which includes 100 categories and over 20K images, EdgeCape achieves state-of-the-art results in the 1-shot setting and leads among similar-sized methods in the 5-shot setting, significantly improving keypoint localization accuracy. Our code is publicly available.

The topology of the hyperlink graph among pages expressing different opinions may influence the exposure of readers to diverse content. Structural bias may trap a reader in a polarized bubble with no access to other opinions. We model readers' behavior as random walks. A node is in a polarized bubble if the expected length of a random walk from it to a page of different opinion is large. The structural bias of a graph is the sum of the radii of highly-polarized bubbles. We study the problem of decreasing the structural bias through edge insertions. Healing all nodes with high polarized bubble radius is hard to approximate within a logarithmic factor, so we focus on finding the best k edges to insert to maximally reduce the structural bias. We present RePBubLik, an algorithm that leverages a variant of the random walk closeness centrality to select the edges to insert. RePBubLik obtains, under mild conditions, a constant-factor approximation. It reduces the structural bias faster than existing edge-recommendation methods, including some designed to reduce the polarization of a graph.

Markov processes are widely used mathematical models for describing dynamic systems in various fields. However, accurately simulating large-scale systems at long time scales is computationally expensive due to the short time steps required for accurate integration. In this paper, we introduce an inference process that maps complex systems into a simplified representational space and models large jumps in time. To achieve this, we propose Time-lagged Information Bottleneck (T-IB), a principled objective rooted in information theory, which aims to capture relevant temporal features while discarding high-frequency information to simplify the simulation task and minimize the inference error. Our experiments demonstrate that T-IB learns information-optimal representations for accurately modeling the statistical properties and dynamics of the original process at a selected time lag, outperforming existing time-lagged dimensionality reduction methods.

We study a family of distributed stochastic optimization algorithms where gradients are sampled by a token traversing a network of agents in random-walk fashion. Typically, these random-walks are chosen to be Markov chains that asymptotically sample from a desired target distribution, and play a critical role in the convergence of the optimization iterates. In this paper, we take a novel approach by replacing the standard linear Markovian token by one which follows a nonlinear Markov chain - namely the Self-Repellent Radom Walk (SRRW). Defined for any given 'base' Markov chain, the SRRW, parameterized by a positive scalar {\alpha}, is less likely to transition to states that were highly visited in the past, thus the name. In the context of MCMC sampling on a graph, a recent breakthrough in Doshi et al. (2023) shows that the SRRW achieves O(1/{\alpha}) decrease in the asymptotic variance for sampling. We propose the use of a 'generalized' version of the SRRW to drive token algorithms for distributed stochastic optimization in the form of stochastic approximation, termed SA-SRRW. We prove that the optimization iterate errors of the resulting SA-SRRW converge to zero almost surely and prove a central limit theorem, deriving the explicit form of the resulting asymptotic covariance matrix corresponding to iterate errors. This asymptotic covariance is always smaller than that of an algorithm driven by the base Markov chain and decreases at rate O(1/{\alpha}^2) - the performance benefit of using SRRW thereby amplified in the stochastic optimization context. Empirical results support our theoretical findings.

Conformal prediction is a widely used method to quantify the uncertainty of a classifier under the assumption of exchangeability (e.g., IID data). We generalize conformal prediction to the Hidden Markov Model (HMM) framework where the assumption of exchangeability is not valid. The key idea of the proposed method is to partition the non-exchangeable Markovian data from the HMM into exchangeable blocks by exploiting the de Finetti's Theorem for Markov Chains discovered by Diaconis and Freedman (1980). The permutations of the exchangeable blocks are viewed as randomizations of the observed Markovian data from the HMM. The proposed method provably retains all desirable theoretical guarantees offered by the classical conformal prediction framework in both exchangeable and Markovian settings. In particular, while the lack of exchangeability introduced by Markovian samples constitutes a violation of a crucial assumption for classical conformal prediction, the proposed method views it as an advantage that can be exploited to improve the performance further. Detailed numerical and empirical results that complement the theoretical conclusions are provided to illustrate the practical feasibility of the proposed method.

Discovering the underlying relationships among variables from temporal observations has been a longstanding challenge in numerous scientific disciplines, including biology, finance, and climate science. The dynamics of such systems are often best described using continuous-time stochastic processes. Unfortunately, most existing structure learning approaches assume that the underlying process evolves in discrete-time and/or observations occur at regular time intervals. These mismatched assumptions can often lead to incorrect learned structures and models. In this work, we introduce a novel structure learning method, SCOTCH, which combines neural stochastic differential equations (SDE) with variational inference to infer a posterior distribution over possible structures. This continuous-time approach can naturally handle both learning from and predicting observations at arbitrary time points. Theoretically, we establish sufficient conditions for an SDE and SCOTCH to be structurally identifiable, and prove its consistency under infinite data limits. Empirically, we demonstrate that our approach leads to improved structure learning performance on both synthetic and real-world datasets compared to relevant baselines under regular and irregular sampling intervals.

Markov jump processes are continuous-time stochastic processes which describe dynamical systems evolving in discrete state spaces. These processes find wide application in the natural sciences and machine learning, but their inference is known to be far from trivial. In this work we introduce a methodology for zero-shot inference of Markov jump processes (MJPs), on bounded state spaces, from noisy and sparse observations, which consists of two components. First, a broad probability distribution over families of MJPs, as well as over possible observation times and noise mechanisms, with which we simulate a synthetic dataset of hidden MJPs and their noisy observation process. Second, a neural network model that processes subsets of the simulated observations, and that is trained to output the initial condition and rate matrix of the target MJP in a supervised way. We empirically demonstrate that one and the same (pretrained) model can infer, in a zero-shot fashion, hidden MJPs evolving in state spaces of different dimensionalities. Specifically, we infer MJPs which describe (i) discrete flashing ratchet systems, which are a type of Brownian motors, and the conformational dynamics in (ii) molecular simulations, (iii) experimental ion channel data and (iv) simple protein folding models. What is more, we show that our model performs on par with state-of-the-art models which are finetuned to the target datasets.

The measure of a machine learning algorithm is the difficulty of the tasks it can perform, and sufficiently difficult tasks are critical drivers of strong machine learning models. However, quantifying the generalization difficulty of machine learning benchmarks has remained challenging. We propose what is to our knowledge the first model-agnostic measure of the inherent generalization difficulty of tasks. Our inductive bias complexity measure quantifies the total information required to generalize well on a task minus the information provided by the data. It does so by measuring the fractional volume occupied by hypotheses that generalize on a task given that they fit the training data. It scales exponentially with the intrinsic dimensionality of the space over which the model must generalize but only polynomially in resolution per dimension, showing that tasks which require generalizing over many dimensions are drastically more difficult than tasks involving more detail in fewer dimensions. Our measure can be applied to compute and compare supervised learning, reinforcement learning and meta-learning generalization difficulties against each other. We show that applied empirically, it formally quantifies intuitively expected trends, e.g. that in terms of required inductive bias, MNIST < CIFAR10 < Imagenet and fully observable Markov decision processes (MDPs) < partially observable MDPs. Further, we show that classification of complex images < few-shot meta-learning with simple images. Our measure provides a quantitative metric to guide the construction of more complex tasks requiring greater inductive bias, and thereby encourages the development of more sophisticated architectures and learning algorithms with more powerful generalization capabilities.

The impact of randomness on model training is poorly understood. How do differences in data order and initialization actually manifest in the model, such that some training runs outperform others or converge faster? Furthermore, how can we interpret the resulting training dynamics and the phase transitions that characterize different trajectories? To understand the effect of randomness on the dynamics and outcomes of neural network training, we train models multiple times with different random seeds and compute a variety of metrics throughout training, such as the L_2 norm, mean, and variance of the neural network's weights. We then fit a hidden Markov model (HMM) over the resulting sequences of metrics. The HMM represents training as a stochastic process of transitions between latent states, providing an intuitive overview of significant changes during training. Using our method, we produce a low-dimensional, discrete representation of training dynamics on grokking tasks, image classification, and masked language modeling. We use the HMM representation to study phase transitions and identify latent "detour" states that slow down convergence.

We incorporate discrete and continuous time Markov processes as building blocks into probabilistic graphical models with latent and observed variables. We introduce the automatic Backward Filtering Forward Guiding (BFFG) paradigm (Mider et al., 2021) for programmable inference on latent states and model parameters. Our starting point is a generative model, a forward description of the probabilistic process dynamics. We backpropagate the information provided by observations through the model to transform the generative (forward) model into a pre-conditional model guided by the data. It approximates the actual conditional model with known likelihood-ratio between the two. The backward filter and the forward change of measure are suitable to be incorporated into a probabilistic programming context because they can be formulated as a set of transformation rules. The guided generative model can be incorporated in different approaches to efficiently sample latent states and parameters conditional on observations. We show applicability in a variety of settings, including Markov chains with discrete state space, interacting particle systems, state space models, branching diffusions and Gamma processes.

We generalise an existing construction of Bayesian Lenses to admit lenses between pairs of objects where the backwards object is dependent on states on the forwards object (interpreted as probability distributions). This gives a natural setting for studying stochastic maps with Bayesian inverses restricted to the points supported by a given prior. In order to state this formally we develop a proposed definition by Fritz of a support object in a Markov category and show that these give rise to a section into the category of dependent Bayesian lenses encoding a more canonical notion of Bayesian inversion.

We formalize constraint-based structure learning of the "true" causal graph from observed data when unobserved variables are also existent. We provide conditions for a "natural" family of constraint-based structure-learning algorithms that output graphs that are Markov equivalent to the causal graph. Under the faithfulness assumption, this natural family contains all exact structure-learning algorithms. We also provide a set of assumptions, under which any natural structure-learning algorithm outputs Markov equivalent graphs to the causal graph. These assumptions can be thought of as a relaxation of faithfulness, and most of them can be directly tested from (the underlying distribution) of the data, particularly when one focuses on structural causal models. We specialize the definitions and results for structural causal models.

[This paper was initially published in PHME conference in 2016, selected for further publication in International Journal of Prognostics and Health Management.] This paper describes an Autoregressive Partially-hidden Markov model (ARPHMM) for fault detection and prognostics of equipments based on sensors' data. It is a particular dynamic Bayesian network that allows to represent the dynamics of a system by means of a Hidden Markov Model (HMM) and an autoregressive (AR) process. The Markov chain assumes that the system is switching back and forth between internal states while the AR process ensures a temporal coherence on sensor measurements. A sound learning procedure of standard ARHMM based on maximum likelihood allows to iteratively estimate all parameters simultaneously. This paper suggests a modification of the learning procedure considering that one may have prior knowledge about the structure which becomes partially hidden. The integration of the prior is based on the Theory of Weighted Distributions which is compatible with the Expectation-Maximization algorithm in the sense that the convergence properties are still satisfied. We show how to apply this model to estimate the remaining useful life based on health indicators. The autoregressive parameters can indeed be used for prediction while the latent structure can be used to get information about the degradation level. The interest of the proposed method for prognostics and health assessment is demonstrated on CMAPSS datasets.

We introduce a theoretical framework for sampling from unnormalized densities based on a smoothing scheme that uses an isotropic Gaussian kernel with a single fixed noise scale. We prove one can decompose sampling from a density (minimal assumptions made on the density) into a sequence of sampling from log-concave conditional densities via accumulation of noisy measurements with equal noise levels. Our construction is unique in that it keeps track of a history of samples, making it non-Markovian as a whole, but it is lightweight algorithmically as the history only shows up in the form of a running empirical mean of samples. Our sampling algorithm generalizes walk-jump sampling (Saremi & Hyv\"arinen, 2019). The "walk" phase becomes a (non-Markovian) chain of (log-concave) Markov chains. The "jump" from the accumulated measurements is obtained by empirical Bayes. We study our sampling algorithm quantitatively using the 2-Wasserstein metric and compare it with various Langevin MCMC algorithms. We also report a remarkable capacity of our algorithm to "tunnel" between modes of a distribution.

Many control tasks exhibit similar dynamics that can be modeled as having common latent structure. Hidden-Parameter Markov Decision Processes (HiP-MDPs) explicitly model this structure to improve sample efficiency in multi-task settings. However, this setting makes strong assumptions on the observability of the state that limit its application in real-world scenarios with rich observation spaces. In this work, we leverage ideas of common structure from the HiP-MDP setting, and extend it to enable robust state abstractions inspired by Block MDPs. We derive instantiations of this new framework for both multi-task reinforcement learning (MTRL) and meta-reinforcement learning (Meta-RL) settings. Further, we provide transfer and generalization bounds based on task and state similarity, along with sample complexity bounds that depend on the aggregate number of samples across tasks, rather than the number of tasks, a significant improvement over prior work that use the same environment assumptions. To further demonstrate the efficacy of the proposed method, we empirically compare and show improvement over multi-task and meta-reinforcement learning baselines.

Structured State Space Models (SSMs) have emerged as alternatives to transformers. While SSMs are often regarded as effective in capturing long-sequence dependencies, we rigorously demonstrate that they are inherently limited by strong recency bias. Our empirical studies also reveal that this bias impairs the models' ability to recall distant information and introduces robustness issues. Our scaling experiments then discovered that deeper structures in SSMs can facilitate the learning of long contexts. However, subsequent theoretical analysis reveals that as SSMs increase in depth, they exhibit another inevitable tendency toward over-smoothing, e.g., token representations becoming increasingly indistinguishable. This fundamental dilemma between recency and over-smoothing hinders the scalability of existing SSMs. Inspired by our theoretical findings, we propose to polarize two channels of the state transition matrices in SSMs, setting them to zero and one, respectively, simultaneously addressing recency bias and over-smoothing. Experiments demonstrate that our polarization technique consistently enhances the associative recall accuracy of long-range tokens and unlocks SSMs to benefit further from deeper architectures. All source codes are released at https://github.com/VITA-Group/SSM-Bottleneck.

We study the problem of optimally projecting the transition matrix of a finite ergodic multivariate Markov chain onto a lower-dimensional state space. Specifically, we seek to construct a projected Markov chain that optimizes various information-theoretic criteria under cardinality constraints. These criteria include entropy rate, information-theoretic distance to factorizability, independence, and stationarity. We formulate these tasks as best subset selection problems over multivariate Markov chains and leverage the submodular (or supermodular) structure of the objective functions to develop efficient greedy-based algorithms with theoretical guarantees. We extend our analysis to k-submodular settings and introduce a generalized version of the distorted greedy algorithm, which may be of independent interest. Finally, we illustrate the theory and algorithms through extensive numerical experiments with publicly available code on multivariate Markov chains associated with the Bernoulli-Laplace and Curie-Weiss model.

Recommendation systems (RS) aim to provide personalized content, but they face a challenge in unbiased learning due to selection bias, where users only interact with items they prefer. This bias leads to a distorted representation of user preferences, which hinders the accuracy and fairness of recommendations. To address the issue, various methods such as error imputation based, inverse propensity scoring, and doubly robust techniques have been developed. Despite the progress, from the structural causal model perspective, previous debiasing methods in RS assume the independence of the exogenous variables. In this paper, we release this assumption and propose a learning algorithm based on likelihood maximization to learn a prediction model. We first discuss the correlation and difference between unmeasured confounding and our scenario, then we propose a unified method that effectively handles latent exogenous variables. Specifically, our method models the data generation process with latent exogenous variables under mild normality assumptions. We then develop a Monte Carlo algorithm to numerically estimate the likelihood function. Extensive experiments on synthetic datasets and three real-world datasets demonstrate the effectiveness of our proposed method. The code is at https://github.com/WallaceSUI/kdd25-background-variable.

We propose algorithms for approximate filtering and smoothing in high-dimensional Factorial hidden Markov models. The approximation involves discarding, in a principled way, likelihood factors according to a notion of locality in a factor graph associated with the emission distribution. This allows the exponential-in-dimension cost of exact filtering and smoothing to be avoided. We prove that the approximation accuracy, measured in a local total variation norm, is "dimension-free" in the sense that as the overall dimension of the model increases the error bounds we derive do not necessarily degrade. A key step in the analysis is to quantify the error introduced by localizing the likelihood function in a Bayes' rule update. The factorial structure of the likelihood function which we exploit arises naturally when data have known spatial or network structure. We demonstrate the new algorithms on synthetic examples and a London Underground passenger flow problem, where the factor graph is effectively given by the train network.

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.

Nearly all real world tasks are inherently partially observable, necessitating the use of memory in Reinforcement Learning (RL). Most model-free approaches summarize the trajectory into a latent Markov state using memory models borrowed from Supervised Learning (SL), even though RL tends to exhibit different training and efficiency characteristics. Addressing this discrepancy, we introduce Fast and Forgetful Memory, an algorithm-agnostic memory model designed specifically for RL. Our approach constrains the model search space via strong structural priors inspired by computational psychology. It is a drop-in replacement for recurrent neural networks (RNNs) in recurrent RL algorithms, achieving greater reward than RNNs across various recurrent benchmarks and algorithms without changing any hyperparameters. Moreover, Fast and Forgetful Memory exhibits training speeds two orders of magnitude faster than RNNs, attributed to its logarithmic time and linear space complexity. Our implementation is available at https://github.com/proroklab/ffm.

Non-linear state-space models, also known as general hidden Markov models, are ubiquitous in statistical machine learning, being the most classical generative models for serial data and sequences in general. The particle-based, rapid incremental smoother PaRIS is a sequential Monte Carlo (SMC) technique allowing for efficient online approximation of expectations of additive functionals under the smoothing distribution in these models. Such expectations appear naturally in several learning contexts, such as likelihood estimation (MLE) and Markov score climbing (MSC). PARIS has linear computational complexity, limited memory requirements and comes with non-asymptotic bounds, convergence results and stability guarantees. Still, being based on self-normalised importance sampling, the PaRIS estimator is biased. Our first contribution is to design a novel additive smoothing algorithm, the Parisian particle Gibbs PPG sampler, which can be viewed as a PaRIS algorithm driven by conditional SMC moves, resulting in bias-reduced estimates of the targeted quantities. We substantiate the PPG algorithm with theoretical results, including new bounds on bias and variance as well as deviation inequalities. Our second contribution is to apply PPG in a learning framework, covering MLE and MSC as special examples. In this context, we establish, under standard assumptions, non-asymptotic bounds highlighting the value of bias reduction and the implicit Rao--Blackwellization of PPG. These are the first non-asymptotic results of this kind in this setting. We illustrate our theoretical results with numerical experiments supporting our claims.

Stochastic gradient Markov Chain Monte Carlo (SGMCMC) is considered the gold standard for Bayesian inference in large-scale models, such as Bayesian neural networks. Since practitioners face speed versus accuracy tradeoffs in these models, variational inference (VI) is often the preferable option. Unfortunately, VI makes strong assumptions on both the factorization and functional form of the posterior. In this work, we propose a new non-parametric variational approximation that makes no assumptions about the approximate posterior's functional form and allows practitioners to specify the exact dependencies the algorithm should respect or break. The approach relies on a new Langevin-type algorithm that operates on a modified energy function, where parts of the latent variables are averaged over samples from earlier iterations of the Markov chain. This way, statistical dependencies can be broken in a controlled way, allowing the chain to mix faster. This scheme can be further modified in a "dropout" manner, leading to even more scalability. We test our scheme for ResNet-20 on CIFAR-10, SVHN, and FMNIST. In all cases, we find improvements in convergence speed and/or final accuracy compared to SG-MCMC and VI.

In this work, we consider rather general and broad class of Markov chains, Ito chains, that look like Euler-Maryama discretization of some Stochastic Differential Equation. The chain we study is a unified framework for theoretical analysis. It comes with almost arbitrary isotropic and state-dependent noise instead of normal and state-independent one as in most related papers. Moreover, in our chain the drift and diffusion coefficient can be inexact in order to cover wide range of applications as Stochastic Gradient Langevin Dynamics, sampling, Stochastic Gradient Descent or Stochastic Gradient Boosting. We prove the bound in W_{2}-distance between the laws of our Ito chain and corresponding differential equation. These results improve or cover most of the known estimates. And for some particular cases, our analysis is the first.

Large language models (LLMs) exhibit cognitive biases -- systematic tendencies of irrational decision-making, similar to those seen in humans. Prior work has found that these biases vary across models and can be amplified by instruction tuning. However, it remains unclear if these differences in biases stem from pretraining, finetuning, or even random noise due to training stochasticity. We propose a two-step causal experimental approach to disentangle these factors. First, we finetune models multiple times using different random seeds to study how training randomness affects over 30 cognitive biases. Second, we introduce cross-tuning -- swapping instruction datasets between models to isolate bias sources. This swap uses datasets that led to different bias patterns, directly testing whether biases are dataset-dependent. Our findings reveal that while training randomness introduces some variability, biases are mainly shaped by pretraining: models with the same pretrained backbone exhibit more similar bias patterns than those sharing only finetuning data. These insights suggest that understanding biases in finetuned models requires considering their pretraining origins beyond finetuning effects. This perspective can guide future efforts to develop principled strategies for evaluating and mitigating bias in LLMs.

The initial state of neural networks plays a central role in conditioning the subsequent training dynamics. In the context of classification problems, we provide a theoretical analysis demonstrating that the structure of a neural network can condition the model to assign all predictions to the same class, even before the beginning of training, and in the absence of explicit biases. We show that the presence of this phenomenon, which we call "Initial Guessing Bias" (IGB), depends on architectural choices such as activation functions, max-pooling layers, and network depth. Our analysis of IGB has practical consequences, in that it guides architecture selection and initialization. We also highlight theoretical consequences, such as the breakdown of node-permutation symmetry, the violation of self-averaging, the validity of some mean-field approximations, and the non-trivial differences arising with depth.

The sampling of probability distributions specified up to a normalization constant is an important problem in both machine learning and statistical mechanics. While classical stochastic sampling methods such as Markov Chain Monte Carlo (MCMC) or Langevin Dynamics (LD) can suffer from slow mixing times there is a growing interest in using normalizing flows in order to learn the transformation of a simple prior distribution to the given target distribution. Here we propose a generalized and combined approach to sample target densities: Stochastic Normalizing Flows (SNF) -- an arbitrary sequence of deterministic invertible functions and stochastic sampling blocks. We show that stochasticity overcomes expressivity limitations of normalizing flows resulting from the invertibility constraint, whereas trainable transformations between sampling steps improve efficiency of pure MCMC/LD along the flow. By invoking ideas from non-equilibrium statistical mechanics we derive an efficient training procedure by which both the sampler's and the flow's parameters can be optimized end-to-end, and by which we can compute exact importance weights without having to marginalize out the randomness of the stochastic blocks. We illustrate the representational power, sampling efficiency and asymptotic correctness of SNFs on several benchmarks including applications to sampling molecular systems in equilibrium.

Typical generative diffusion models rely on a Gaussian diffusion process for training the backward transformations, which can then be used to generate samples from Gaussian noise. However, real world data often takes place in discrete-state spaces, including many scientific applications. Here, we develop a theoretical formulation for arbitrary discrete-state Markov processes in the forward diffusion process using exact (as opposed to variational) analysis. We relate the theory to the existing continuous-state Gaussian diffusion as well as other approaches to discrete diffusion, and identify the corresponding reverse-time stochastic process and score function in the continuous-time setting, and the reverse-time mapping in the discrete-time setting. As an example of this framework, we introduce ``Blackout Diffusion'', which learns to produce samples from an empty image instead of from noise. Numerical experiments on the CIFAR-10, Binarized MNIST, and CelebA datasets confirm the feasibility of our approach. Generalizing from specific (Gaussian) forward processes to discrete-state processes without a variational approximation sheds light on how to interpret diffusion models, which we discuss.

Markov jump processes are continuous-time stochastic processes with a wide range of applications in both natural and social sciences. Despite their widespread use, inference in these models is highly non-trivial and typically proceeds via either Monte Carlo or expectation-maximization methods. In this work we introduce an alternative, variational inference algorithm for Markov jump processes which relies on neural ordinary differential equations, and is trainable via back-propagation. Our methodology learns neural, continuous-time representations of the observed data, that are used to approximate the initial distribution and time-dependent transition probability rates of the posterior Markov jump process. The time-independent rates of the prior process are in contrast trained akin to generative adversarial networks. We test our approach on synthetic data sampled from ground-truth Markov jump processes, experimental switching ion channel data and molecular dynamics simulations. Source code to reproduce our experiments is available online.

Large language models (LLMs) have proven to be remarkably efficient, both across a wide range of natural language processing tasks and well beyond them. However, a comprehensive theoretical analysis of the origins of their impressive performance remains elusive. In this paper, we approach this challenging task by drawing an equivalence between generic autoregressive language models with vocabulary of size T and context window of size K and Markov chains defined on a finite state space of size O(T^K). We derive several surprising findings related to the existence of a stationary distribution of Markov chains that capture the inference power of LLMs, their speed of convergence to it, and the influence of the temperature on the latter. We then prove pre-training and in-context generalization bounds and show how the drawn equivalence allows us to enrich their interpretation. Finally, we illustrate our theoretical guarantees with experiments on several recent LLMs to highlight how they capture the behavior observed in practice.

Diffusion models have demonstrated impressive capabilities in synthesizing diverse content. However, despite their high-quality outputs, these models often perpetuate social biases, including those related to gender and race. These biases can potentially contribute to harmful real-world consequences, reinforcing stereotypes and exacerbating inequalities in various social contexts. While existing research on diffusion bias mitigation has predominantly focused on guiding content generation, it often neglects the intrinsic mechanisms within diffusion models that causally drive biased outputs. In this paper, we investigate the internal processes of diffusion models, identifying specific decision-making mechanisms, termed bias features, embedded within the model architecture. By directly manipulating these features, our method precisely isolates and adjusts the elements responsible for bias generation, permitting granular control over the bias levels in the generated content. Through experiments on both unconditional and conditional diffusion models across various social bias attributes, we demonstrate our method's efficacy in managing generation distribution while preserving image quality. We also dissect the discovered model mechanism, revealing different intrinsic features controlling fine-grained aspects of generation, boosting further research on mechanistic interpretability of diffusion models.

We consider the problem of linear estimation, and establish an extension of the Gauss-Markov theorem, in which the bias operator is allowed to be non-zero but bounded with respect to a matrix norm of Schatten type. We derive simple and explicit formulas for the optimal estimator in the cases of Nuclear and Spectral norms (with the Frobenius case recovering ridge regression). Additionally, we analytically derive the generalization error in multiple random matrix ensembles, and compare with Ridge regression. Finally, we conduct an extensive simulation study, in which we show that the cross-validated Nuclear and Spectral regressors can outperform Ridge in several circumstances.

Bayes' rule tells us how to invert a causal process in order to update our beliefs in light of new evidence. If the process is believed to have a complex compositional structure, we may observe that the inversion of the whole can be computed piecewise in terms of the component processes. We study the structure of this compositional rule, noting that it relates to the lens pattern in functional programming. Working in a suitably general axiomatic presentation of a category of Markov kernels, we see how we can think of Bayesian inversion as a particular instance of a state-dependent morphism in a fibred category. We discuss the compositional nature of this, formulated as a functor on the underlying category and explore how this can used for a more type-driven approach to statistical inference.

Multimodal Large Language Models (MLLMs) have emerged as a central focus in both industry and academia, but often suffer from biases introduced by visual and language priors, which can lead to multimodal hallucination. These biases arise from the visual encoder and the Large Language Model (LLM) backbone, affecting the attention mechanism responsible for aligning multimodal inputs. Existing decoding-based mitigation methods focus on statistical correlations and overlook the causal relationships between attention mechanisms and model output, limiting their effectiveness in addressing these biases. To tackle this issue, we propose a causal inference framework termed CausalMM that applies structural causal modeling to MLLMs, treating modality priors as a confounder between attention mechanisms and output. Specifically, by employing backdoor adjustment and counterfactual reasoning at both the visual and language attention levels, our method mitigates the negative effects of modality priors and enhances the alignment of MLLM's inputs and outputs, with a maximum score improvement of 65.3% on 6 VLind-Bench indicators and 164 points on MME Benchmark compared to conventional methods. Extensive experiments validate the effectiveness of our approach while being a plug-and-play solution. Our code is available at: https://github.com/The-Martyr/CausalMM

We address causal reasoning in multivariate time series data generated by stochastic processes. Existing approaches are largely restricted to static settings, ignoring the continuity and emission of variations across time. In contrast, we propose a learning paradigm that directly establishes causation between events in the course of time. We present two key lemmas to compute causal contributions and frame them as reinforcement learning problems. Our approach offers formal and computational tools for uncovering and quantifying causal relationships in diffusion processes, subsuming various important settings such as discrete-time Markov decision processes. Finally, in fairly intricate experiments and through sheer learning, our framework reveals and quantifies causal links, which otherwise seem inexplicable.

Markov categories are a novel framework to describe and treat problems in probability and information theory. In this work we combine the categorical formalism with the traditional quantitative notions of entropy, mutual information, and data processing inequalities. We show that several quantitative aspects of information theory can be captured by an enriched version of Markov categories, where the spaces of morphisms are equipped with a divergence or even a metric. As it is customary in information theory, mutual information can be defined as a measure of how far a joint source is from displaying independence of its components. More strikingly, Markov categories give a notion of determinism for sources and channels, and we can define entropy exactly by measuring how far a source or channel is from being deterministic. This recovers Shannon and R\'enyi entropies, as well as the Gini-Simpson index used in ecology to quantify diversity, and it can be used to give a conceptual definition of generalized entropy.

Data balancing across multiple modalities and sources appears in various forms in foundation models in machine learning and AI, e.g. in CLIP and DINO. We show that data balancing across modalities and sources actually offers an unsuspected benefit: variance reduction. We present a non-asymptotic statistical bound that quantifies this variance reduction effect and relates it to the eigenvalue decay of Markov operators. Furthermore, we describe how various forms of data balancing in contrastive multimodal learning and self-supervised clustering can be better understood, and even improved upon, owing to our variance reduction viewpoint.

Diffusion models are a class of generative models that learn to synthesize samples by inverting a diffusion process that gradually maps data into noise. While these models have enjoyed great success recently, a full theoretical understanding of their observed properties is still lacking, in particular, their weak sensitivity to the choice of noise family and the role of adequate scheduling of noise levels for good synthesis. By identifying a correspondence between diffusion models and a well-known paradigm in cognitive science known as serial reproduction, whereby human agents iteratively observe and reproduce stimuli from memory, we show how the aforementioned properties of diffusion models can be explained as a natural consequence of this correspondence. We then complement our theoretical analysis with simulations that exhibit these key features. Our work highlights how classic paradigms in cognitive science can shed light on state-of-the-art machine learning problems.

In this report we review memory-based meta-learning as a tool for building sample-efficient strategies that learn from past experience to adapt to any task within a target class. Our goal is to equip the reader with the conceptual foundations of this tool for building new, scalable agents that operate on broad domains. To do so, we present basic algorithmic templates for building near-optimal predictors and reinforcement learners which behave as if they had a probabilistic model that allowed them to efficiently exploit task structure. Furthermore, we recast memory-based meta-learning within a Bayesian framework, showing that the meta-learned strategies are near-optimal because they amortize Bayes-filtered data, where the adaptation is implemented in the memory dynamics as a state-machine of sufficient statistics. Essentially, memory-based meta-learning translates the hard problem of probabilistic sequential inference into a regression problem.

Wikipedia relies on an extensive review process to verify that the content of each individual page is unbiased and presents a neutral point of view. Less attention has been paid to possible biases in the hyperlink structure of Wikipedia, which has a significant influence on the user's exploration process when visiting more than one page. The evaluation of hyperlink bias is challenging because it depends on the global view rather than the text of individual pages. In this paper, we focus on the influence of the interconnect topology between articles describing complementary aspects of polarizing topics. We introduce a novel measure of exposure to diverse information to quantify users' exposure to different aspects of a topic throughout an entire surfing session, rather than just one click ahead. We apply this measure to six polarizing topics (e.g., gun control and gun right), and we identify cases in which the network topology significantly limits the exposure of users to diverse information on the topic, encouraging users to remain in a knowledge bubble. Our findings demonstrate the importance of evaluating Wikipedia's network structure in addition to the extensive review of individual articles.

Modern large language models (LLMs) are inherently auto-regressive, requiring input to be serialized into flat sequences regardless of their structural dependencies. This serialization hinders the model's ability to leverage structural inductive biases, especially in tasks such as retrieval-augmented generation (RAG) and reasoning on data with native graph structures, where inter-segment dependencies are crucial. We introduce Graph-KV with the potential to overcome this limitation. Graph-KV leverages the KV-cache of text segments as condensed representations and governs their interaction through structural inductive biases. In this framework, 'target' segments selectively attend only to the KV-caches of their designated 'source' segments, rather than all preceding segments in a serialized sequence. This approach induces a graph-structured block mask, sparsifying attention and enabling a message-passing-like step within the LLM. Furthermore, strategically allocated positional encodings for source and target segments reduce positional bias and context window consumption. We evaluate Graph-KV across three scenarios: (1) seven RAG benchmarks spanning direct inference, multi-hop reasoning, and long-document understanding; (2) Arxiv-QA, a novel academic paper QA task with full-text scientific papers structured as citation ego-graphs; and (3) paper topic classification within a citation network. By effectively reducing positional bias and harnessing structural inductive biases, Graph-KV substantially outperforms baselines, including standard costly sequential encoding, across various settings. Code and the Graph-KV data are publicly available.

University rankings are increasingly adopted for academic comparison and success quantification, even to establish performance-based criteria for funding assignment. However, rankings are not neutral tools, and their use frequently overlooks disparities in the starting conditions of institutions. In this research, we detect and measure structural biases that affect in inhomogeneous ways the ranking outcomes of universities from diversified territorial and educational contexts. Moreover, we develop a fairer rating system based on a fully data-driven debiasing strategy that returns an equity-oriented redefinition of the achieved scores. The key idea consists in partitioning universities in similarity groups, determined from multifaceted data using complex network analysis, and referring the performance of each institution to an expectation based on its peers. Significant evidence of territorial biases emerges for official rankings concerning both the OECD and Italian university systems, hence debiasing provides relevant insights suggesting the design of fairer strategies for performance-based funding allocations.

Recent advances in large language models (LLMs) have demonstrated significant progress in performing complex tasks. While Reinforcement Learning from Human Feedback (RLHF) has been effective in aligning LLMs with human preferences, it is susceptible to spurious correlations in reward modeling. Consequently, it often introduces biases-such as length bias, sycophancy, conceptual bias, and discrimination that hinder the model's ability to capture true causal relationships. To address this, we propose a novel causal reward modeling approach that integrates causal inference to mitigate these spurious correlations. Our method enforces counterfactual invariance, ensuring reward predictions remain consistent when irrelevant variables are altered. Through experiments on both synthetic and real-world datasets, we show that our approach mitigates various types of spurious correlations effectively, resulting in more reliable and fair alignment of LLMs with human preferences. As a drop-in enhancement to the existing RLHF workflow, our causal reward modeling provides a practical way to improve the trustworthiness and fairness of LLM finetuning.

Hidden Markov Models (HMMs) are foundational tools for modeling sequential data with latent Markovian structure, yet fitting them to real-world data remains computationally challenging. In this work, we show that pre-trained large language models (LLMs) can effectively model data generated by HMMs via in-context learning (ICL)x2013their ability to infer patterns from examples within a prompt. On a diverse set of synthetic HMMs, LLMs achieve predictive accuracy approaching the theoretical optimum. We uncover novel scaling trends influenced by HMM properties, and offer theoretical conjectures for these empirical observations. We also provide practical guidelines for scientists on using ICL as a diagnostic tool for complex data. On real-world animal decision-making tasks, ICL achieves competitive performance with models designed by human experts. To our knowledge, this is the first demonstration that ICL can learn and predict HMM-generated sequencesx2013an advance that deepens our understanding of in-context learning in LLMs and establishes its potential as a powerful tool for uncovering hidden structure in complex scientific data.

We present Probabilistic Structure Integration (PSI), a system for learning richly controllable and flexibly promptable world models from data. PSI consists of a three-step cycle. The first step, Probabilistic prediction, involves building a probabilistic graphical model Psi of the data, in the form of a random-access autoregressive sequence model. Psi supports a complete set of learned conditional distributions describing the dependence of any variables in the data on any other set of variables. In step 2, Structure extraction, we show how to extract underlying low-dimensional properties in the data, corresponding to a diverse set of meaningful "intermediate structures", in a zero-shot fashion via causal inference on Psi. Step 3, Integration, completes the cycle by converting these structures into new token types that are then continually mixed back into the training diet as conditioning signals and prediction targets. Each such cycle augments the capabilities of Psi, both allowing it to model the underlying data better, and creating new control handles -- akin to an LLM-like universal prompting language. We train an instance of Psi on 1.4 trillion tokens of internet video data; we use it to perform a variety of useful video prediction and understanding inferences; we extract state-of-the-art optical flow, self-supervised depth and object segmentation; and we use these structures to support a full cycle of predictive improvements.

A class of generative models that unifies flow-based and diffusion-based methods is introduced. These models extend the framework proposed in Albergo & Vanden-Eijnden (2023), enabling the use of a broad class of continuous-time stochastic processes called `stochastic interpolants' to bridge any two arbitrary probability density functions exactly in finite time. These interpolants are built by combining data from the two prescribed densities with an additional latent variable that shapes the bridge in a flexible way. The time-dependent probability density function of the stochastic interpolant is shown to satisfy a first-order transport equation as well as a family of forward and backward Fokker-Planck equations with tunable diffusion coefficient. Upon consideration of the time evolution of an individual sample, this viewpoint immediately leads to both deterministic and stochastic generative models based on probability flow equations or stochastic differential equations with an adjustable level of noise. The drift coefficients entering these models are time-dependent velocity fields characterized as the unique minimizers of simple quadratic objective functions, one of which is a new objective for the score of the interpolant density. We show that minimization of these quadratic objectives leads to control of the likelihood for generative models built upon stochastic dynamics, while likelihood control for deterministic dynamics is more stringent. We also discuss connections with other methods such as score-based diffusion models, stochastic localization processes, probabilistic denoising techniques, and rectifying flows. In addition, we demonstrate that stochastic interpolants recover the Schr\"odinger bridge between the two target densities when explicitly optimizing over the interpolant. Finally, algorithmic aspects are discussed and the approach is illustrated on numerical examples.

Bayesian Neural Networks with Latent Variables (BNN+LVs) capture predictive uncertainty by explicitly modeling model uncertainty (via priors on network weights) and environmental stochasticity (via a latent input noise variable). In this work, we first show that BNN+LV suffers from a serious form of non-identifiability: explanatory power can be transferred between the model parameters and latent variables while fitting the data equally well. We demonstrate that as a result, in the limit of infinite data, the posterior mode over the network weights and latent variables is asymptotically biased away from the ground-truth. Due to this asymptotic bias, traditional inference methods may in practice yield parameters that generalize poorly and misestimate uncertainty. Next, we develop a novel inference procedure that explicitly mitigates the effects of likelihood non-identifiability during training and yields high-quality predictions as well as uncertainty estimates. We demonstrate that our inference method improves upon benchmark methods across a range of synthetic and real data-sets.

Instrumental variable methods have been widely used to identify causal effects in the presence of unmeasured confounding. A key identification condition known as the exclusion restriction states that the instrument cannot have a direct effect on the outcome which is not mediated by the exposure in view. In the health and social sciences, such an assumption is often not credible. To address this concern, we consider identification conditions of the population average treatment effect with an invalid instrumental variable which does not satisfy the exclusion restriction, and derive the efficient influence function targeting the identifying functional under a nonparametric observed data model. We propose a novel multiply robust locally efficient estimator of the average treatment effect that is consistent in the union of multiple parametric nuisance models, as well as a multiply debiased machine learning estimator for which the nuisance parameters are estimated using generic machine learning methods, that effectively exploit various forms of linear or nonlinear structured sparsity in the nuisance parameter space. When one cannot be confident that any of these machine learners is consistent at sufficiently fast rates to ensure n-consistency for the average treatment effect, we introduce a new criteria for selective machine learning which leverages the multiple robustness property in order to ensure small bias. The proposed methods are illustrated through extensive simulations and a data analysis evaluating the causal effect of 401(k) participation on savings.

This paper studies the error metric selection for long-term memory learning in sequence modelling. We examine the bias towards short-term memory in commonly used errors, including mean absolute/squared error. Our findings show that all temporally positive-weighted errors are biased towards short-term memory in learning linear functionals. To reduce this bias and improve long-term memory learning, we propose the use of a temporally rescaled error. In addition to reducing the bias towards short-term memory, this approach can also alleviate the vanishing gradient issue. We conduct numerical experiments on different long-memory tasks and sequence models to validate our claims. Numerical results confirm the importance of appropriate temporally rescaled error for effective long-term memory learning. To the best of our knowledge, this is the first work that quantitatively analyzes different errors' memory bias towards short-term memory in sequence modelling.

Robust Markov Decision Processes (MDPs) and risk-sensitive MDPs are both powerful tools for making decisions in the presence of uncertainties. Previous efforts have aimed to establish their connections, revealing equivalences in specific formulations. This paper introduces a new formulation for risk-sensitive MDPs, which assesses risk in a slightly different manner compared to the classical Markov risk measure (Ruszczy\'nski 2010), and establishes its equivalence with a class of regularized robust MDP (RMDP) problems, including the standard RMDP as a special case. Leveraging this equivalence, we further derive the policy gradient theorem for both problems, proving gradient domination and global convergence of the exact policy gradient method under the tabular setting with direct parameterization. This forms a sharp contrast to the Markov risk measure, known to be potentially non-gradient-dominant (Huang et al. 2021). We also propose a sample-based offline learning algorithm, namely the robust fitted-Z iteration (RFZI), for a specific regularized RMDP problem with a KL-divergence regularization term (or equivalently the risk-sensitive MDP with an entropy risk measure). We showcase its streamlined design and less stringent assumptions due to the equivalence and analyze its sample complexity.

Diffusion models have become the dominant approach for visual generation. They are trained by denoising a Markovian process that gradually adds noise to the input. We argue that the Markovian property limits the models ability to fully utilize the generation trajectory, leading to inefficiencies during training and inference. In this paper, we propose DART, a transformer-based model that unifies autoregressive (AR) and diffusion within a non-Markovian framework. DART iteratively denoises image patches spatially and spectrally using an AR model with the same architecture as standard language models. DART does not rely on image quantization, enabling more effective image modeling while maintaining flexibility. Furthermore, DART seamlessly trains with both text and image data in a unified model. Our approach demonstrates competitive performance on class-conditioned and text-to-image generation tasks, offering a scalable, efficient alternative to traditional diffusion models. Through this unified framework, DART sets a new benchmark for scalable, high-quality image synthesis.

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.

Learning causal structure from observational data often assumes that we observe independent and identically distributed (i.\,i.\,d) data. The traditional approach aims to find a graphical representation that encodes the same set of conditional independence relationships as those present in the observed distribution. It is known that under i.\,i.\,d assumption, even with infinite data, there is a limit to how fine-grained a causal structure we can identify. To overcome this limitation, recent work has explored using data originating from different, related environments to learn richer causal structure. These approaches implicitly rely on the independent causal mechanisms (ICM) principle, which postulates that the mechanism giving rise to an effect given its causes and the mechanism which generates the causes do not inform or influence each other. Thus, components of the causal model can independently change from environment to environment. Despite its wide application in machine learning and causal inference, there is a lack of statistical formalization of the ICM principle and how it enables identification of richer causal structures from grouped data. Here we present new causal de Finetti theorems which offer a first statistical formalization of ICM principle and show how causal structure identification is possible from exchangeable data. Our work provides theoretical justification for a broad range of techniques leveraging multi-environment data to learn causal structure.

Large Language Models (LLMs) are increasingly being used to simulate human-like decision making in agent-based financial market models (ABMs). As models become more powerful and accessible, researchers can now incorporate individual LLM decisions into ABM environments. However, integration may introduce inherent biases that need careful evaluation. In this paper we test three state-of-the-art GPT models for bias using two model sampling approaches: one-shot and few-shot API queries. We observe significant variations in distributions of outputs between specific models, and model sub versions, with GPT-4o-Mini-2024-07-18 showing notably better performance (32-43% yes responses) compared to GPT-4-0125-preview's extreme bias (98-99% yes responses). We show that sampling methods and model sub-versions significantly impact results: repeated independent API calls produce different distributions compared to batch sampling within a single call. While no current GPT model can simultaneously achieve a uniform distribution and Markovian properties in one-shot testing, few-shot sampling can approach uniform distributions under certain conditions. We explore the Temperature parameter, providing a definition and comparative results. We further compare our results to true random binary series and test specifically for the common human bias of Negative Recency - finding LLMs have a mixed ability to 'beat' humans in this one regard. These findings emphasise the critical importance of careful LLM integration into ABMs for financial markets and more broadly.

Posterior sampling allows the exploitation of prior knowledge of the environment's transition dynamics to improve the sample efficiency of reinforcement learning. The prior is typically specified as a class of parametric distributions, a task that can be cumbersome in practice, often resulting in the choice of uninformative priors. In this work, we propose a novel posterior sampling approach in which the prior is given as a (partial) causal graph over the environment's variables. The latter is often more natural to design, such as listing known causal dependencies between biometric features in a medical treatment study. Specifically, we propose a hierarchical Bayesian procedure, called C-PSRL, simultaneously learning the full causal graph at the higher level and the parameters of the resulting factored dynamics at the lower level. For this procedure, we provide an analysis of its Bayesian regret, which explicitly connects the regret rate with the degree of prior knowledge. Our numerical evaluation conducted in illustrative domains confirms that C-PSRL strongly improves the efficiency of posterior sampling with an uninformative prior while performing close to posterior sampling with the full causal graph.

From the Bayesian perspective, the category of conditional probabilities (a variant of the Kleisli category of the Giry monad, whose objects are measurable spaces and arrows are Markov kernels) gives a nice framework for conceptualization and analysis of many aspects of machine learning. Using categorical methods, we construct models for parametric and nonparametric Bayesian reasoning on function spaces, thus providing a basis for the supervised learning problem. In particular, stochastic processes are arrows to these function spaces which serve as prior probabilities. The resulting inference maps can often be analytically constructed in this symmetric monoidal weakly closed category. We also show how to view general stochastic processes using functor categories and demonstrate the Kalman filter as an archetype for the hidden Markov model.

Inferring causal structure poses a combinatorial search problem that typically involves evaluating structures with a score or independence test. The resulting search is costly, and designing suitable scores or tests that capture prior knowledge is difficult. In this work, we propose to amortize causal structure learning. Rather than searching over structures, we train a variational inference model to directly predict the causal structure from observational or interventional data. This allows our inference model to acquire domain-specific inductive biases for causal discovery solely from data generated by a simulator, bypassing both the hand-engineering of suitable score functions and the search over graphs. The architecture of our inference model emulates permutation invariances that are crucial for statistical efficiency in structure learning, which facilitates generalization to significantly larger problem instances than seen during training. On synthetic data and semisynthetic gene expression data, our models exhibit robust generalization capabilities when subject to substantial distribution shifts and significantly outperform existing algorithms, especially in the challenging genomics domain. Our code and models are publicly available at: https://github.com/larslorch/avici.

Modern neural recording techniques allow neuroscientists to obtain spiking activity of multiple neurons from different brain regions over long time periods, which requires new statistical methods to be developed for understanding structure of the large-scale data. In this paper, we develop a bi-clustering method to cluster the neural spiking activity spatially and temporally, according to their low-dimensional latent structures. The spatial (neuron) clusters are defined by the latent trajectories within each neural population, while the temporal (state) clusters are defined by (populationally) synchronous local linear dynamics shared with different periods. To flexibly extract the bi-clustering structure, we build the model non-parametrically, and develop an efficient Markov chain Monte Carlo (MCMC) algorithm to sample the posterior distributions of model parameters. Validating our proposed MCMC algorithm through simulations, we find the method can recover unknown parameters and true bi-clustering structures successfully. We then apply the proposed bi-clustering method to multi-regional neural recordings under different experiment settings, where we find that simultaneously considering latent trajectories and spatial-temporal clustering structures can provide us with a more accurate and interpretable result. Overall, the proposed method provides scientific insights for large-scale (counting) time series with elongated recording periods, and it can potentially have application beyond neuroscience.

We revisit the structure learning problem for dynamic Bayesian networks and propose a method that simultaneously estimates contemporaneous (intra-slice) and time-lagged (inter-slice) relationships between variables in a time-series. Our approach is score-based, and revolves around minimizing a penalized loss subject to an acyclicity constraint. To solve this problem, we leverage a recent algebraic result characterizing the acyclicity constraint as a smooth equality constraint. The resulting algorithm, which we call DYNOTEARS, outperforms other methods on simulated data, especially in high-dimensions as the number of variables increases. We also apply this algorithm on real datasets from two different domains, finance and molecular biology, and analyze the resulting output. Compared to state-of-the-art methods for learning dynamic Bayesian networks, our method is both scalable and accurate on real data. The simple formulation and competitive performance of our method make it suitable for a variety of problems where one seeks to learn connections between variables across time.

Denoising Diffusion Probabilistic Models have shown an impressive generation quality, although their long sampling chain leads to high computational costs. In this paper, we observe that a long sampling chain also leads to an error accumulation phenomenon, which is similar to the exposure bias problem in autoregressive text generation. Specifically, we note that there is a discrepancy between training and testing, since the former is conditioned on the ground truth samples, while the latter is conditioned on the previously generated results. To alleviate this problem, we propose a very simple but effective training regularization, consisting in perturbing the ground truth samples to simulate the inference time prediction errors. We empirically show that, without affecting the recall and precision, the proposed input perturbation leads to a significant improvement in the sample quality while reducing both the training and the inference times. For instance, on CelebA 64times64, we achieve a new state-of-the-art FID score of 1.27, while saving 37.5% of the training time. The code is publicly available at https://github.com/forever208/DDPM-IP

In this work we take a Category Theoretic perspective on the relationship between probabilistic modeling and function approximation. We begin by defining two extensions of function composition to stochastic process subordination: one based on the co-Kleisli category under the comonad (Omega x -) and one based on the parameterization of a category with a Lawvere theory. We show how these extensions relate to the category Stoch and other Markov Categories. Next, we apply the Para construction to extend stochastic processes to parameterized statistical models and we define a way to compose the likelihood functions of these models. We conclude with a demonstration of how the Maximum Likelihood Estimation procedure defines an identity-on-objects functor from the category of statistical models to the category of Learners. Code to accompany this paper can be found at https://github.com/dshieble/Categorical_Stochastic_Processes_and_Likelihood

Auto-regressive language models factorize sequence probabilities and are trained by minimizing the negative log-likelihood (NLL) objective. While empirically powerful, a deep theoretical understanding of why this simple objective yields such versatile representations remains elusive. This work introduces a unifying analytical framework using Markov Categories (MCs) to deconstruct the AR generation process and the NLL objective. We model the single-step generation map as a composition of Markov kernels in the category Stoch. This compositional view, when enriched with statistical divergences, allows us to dissect information flow and learned geometry. Our framework makes three main contributions. First, we provide a formal, information-theoretic rationale for the success of modern speculative decoding methods like EAGLE, quantifying the information surplus in hidden states that these methods exploit. Second, we formalize how NLL minimization forces the model to learn not just the next token, but the data's intrinsic conditional stochasticity, a process we analyze using categorical entropy. Third, and most centrally, we prove that NLL training acts as an implicit form of spectral contrastive learning. By analyzing the information geometry of the model's prediction head, we show that NLL implicitly forces the learned representation space to align with the eigenspectrum of a predictive similarity operator, thereby learning a geometrically structured space without explicit contrastive pairs. This compositional and information-geometric perspective reveals the deep structural principles underlying the effectiveness of modern LMs. Project Page: https://github.com/asiresearch/lm-theory

Heterogeneity and comorbidity are two interwoven challenges associated with various healthcare problems that greatly hampered research on developing effective treatment and understanding of the underlying neurobiological mechanism. Very few studies have been conducted to investigate heterogeneous causal effects (HCEs) in graphical contexts due to the lack of statistical methods. To characterize this heterogeneity, we first conceptualize heterogeneous causal graphs (HCGs) by generalizing the causal graphical model with confounder-based interactions and multiple mediators. Such confounders with an interaction with the treatment are known as moderators. This allows us to flexibly produce HCGs given different moderators and explicitly characterize HCEs from the treatment or potential mediators on the outcome. We establish the theoretical forms of HCEs and derive their properties at the individual level in both linear and nonlinear models. An interactive structural learning is developed to estimate the complex HCGs and HCEs with confidence intervals provided. Our method is empirically justified by extensive simulations and its practical usefulness is illustrated by exploring causality among psychiatric disorders for trauma survivors.

In this paper, we investigate the long-term memory learning capabilities of state-space models (SSMs) from the perspective of parameterization. We prove that state-space models without any reparameterization exhibit a memory limitation similar to that of traditional RNNs: the target relationships that can be stably approximated by state-space models must have an exponential decaying memory. Our analysis identifies this "curse of memory" as a result of the recurrent weights converging to a stability boundary, suggesting that a reparameterization technique can be effective. To this end, we introduce a class of reparameterization techniques for SSMs that effectively lift its memory limitations. Besides improving approximation capabilities, we further illustrate that a principled choice of reparameterization scheme can also enhance optimization stability. We validate our findings using synthetic datasets and language models.

Previous studies have found that PLM-based retrieval models exhibit a preference for LLM-generated content, assigning higher relevance scores to these documents even when their semantic quality is comparable to human-written ones. This phenomenon, known as source bias, threatens the sustainable development of the information access ecosystem. However, the underlying causes of source bias remain unexplored. In this paper, we explain the process of information retrieval with a causal graph and discover that PLM-based retrievers learn perplexity features for relevance estimation, causing source bias by ranking the documents with low perplexity higher. Theoretical analysis further reveals that the phenomenon stems from the positive correlation between the gradients of the loss functions in language modeling task and retrieval task. Based on the analysis, a causal-inspired inference-time debiasing method is proposed, called Causal Diagnosis and Correction (CDC). CDC first diagnoses the bias effect of the perplexity and then separates the bias effect from the overall estimated relevance score. Experimental results across three domains demonstrate the superior debiasing effectiveness of CDC, emphasizing the validity of our proposed explanatory framework. Source codes are available at https://github.com/WhyDwelledOnAi/Perplexity-Trap.

As language models (LMs) become increasingly powerful, it is important to quantify and compare them for sociodemographic bias with potential for harm. Prior bias measurement datasets are sensitive to perturbations in their manually designed templates, therefore unreliable. To achieve reliability, we introduce the Comprehensive Assessment of Language Model bias (CALM), a benchmark dataset to quantify bias in LMs across three tasks. We integrate 16 existing datasets across different domains, such as Wikipedia and news articles, to filter 224 templates from which we construct a dataset of 78,400 examples. We compare the diversity of CALM with prior datasets on metrics such as average semantic similarity, and variation in template length, and test the sensitivity to small perturbations. We show that our dataset is more diverse and reliable than previous datasets, thus better capture the breadth of linguistic variation required to reliably evaluate model bias. We evaluate 20 large language models including six prominent families of LMs such as Llama-2. In two LM series, OPT and Bloom, we found that larger parameter models are more biased than lower parameter models. We found the T0 series of models to be the least biased. Furthermore, we noticed a tradeoff between gender and racial bias with increasing model size in some model series. The code is available at https://github.com/vipulgupta1011/CALM.

Denoising diffusion probabilistic models (DDPMs) have achieved high quality image generation without adversarial training, yet they require simulating a Markov chain for many steps to produce a sample. To accelerate sampling, we present denoising diffusion implicit models (DDIMs), a more efficient class of iterative implicit probabilistic models with the same training procedure as DDPMs. In DDPMs, the generative process is defined as the reverse of a Markovian diffusion process. We construct a class of non-Markovian diffusion processes that lead to the same training objective, but whose reverse process can be much faster to sample from. We empirically demonstrate that DDIMs can produce high quality samples 10 times to 50 times faster in terms of wall-clock time compared to DDPMs, allow us to trade off computation for sample quality, and can perform semantically meaningful image interpolation directly in the latent space.

Sequential dynamics are a key feature of many modern recommender systems, which seek to capture the `context' of users' activities on the basis of actions they have performed recently. To capture such patterns, two approaches have proliferated: Markov Chains (MCs) and Recurrent Neural Networks (RNNs). Markov Chains assume that a user's next action can be predicted on the basis of just their last (or last few) actions, while RNNs in principle allow for longer-term semantics to be uncovered. Generally speaking, MC-based methods perform best in extremely sparse datasets, where model parsimony is critical, while RNNs perform better in denser datasets where higher model complexity is affordable. The goal of our work is to balance these two goals, by proposing a self-attention based sequential model (SASRec) that allows us to capture long-term semantics (like an RNN), but, using an attention mechanism, makes its predictions based on relatively few actions (like an MC). At each time step, SASRec seeks to identify which items are `relevant' from a user's action history, and use them to predict the next item. Extensive empirical studies show that our method outperforms various state-of-the-art sequential models (including MC/CNN/RNN-based approaches) on both sparse and dense datasets. Moreover, the model is an order of magnitude more efficient than comparable CNN/RNN-based models. Visualizations on attention weights also show how our model adaptively handles datasets with various density, and uncovers meaningful patterns in activity sequences.

Markov categories are a recent categorical approach to the mathematical foundations of probability and statistics. Here, this approach is advanced by stating and proving equivalent conditions for second-order stochastic dominance, a widely used way of comparing probability distributions by their spread. Furthermore, we lay foundation for the theory of comparing statistical experiments within Markov categories by stating and proving the classical Blackwell-Sherman-Stein Theorem. Our version not only offers new insight into the proof, but its abstract nature also makes the result more general, automatically specializing to the standard Blackwell-Sherman-Stein Theorem in measure-theoretic probability as well as a Bayesian version that involves prior-dependent garbling. Along the way, we define and characterize representable Markov categories, within which one can talk about Markov kernels to or from spaces of distributions. We do so by exploring the relation between Markov categories and Kleisli categories of probability monads.

Spurious correlations in the data, where multiple cues are predictive of the target labels, often lead to a phenomenon known as simplicity bias, where a model relies on erroneous, easy-to-learn cues while ignoring reliable ones. In this work, we propose an ensemble diversification framework exploiting Diffusion Probabilistic Models (DPMs) for shortcut bias mitigation. We show that at particular training intervals, DPMs can generate images with novel feature combinations, even when trained on images displaying correlated input features. We leverage this crucial property to generate synthetic counterfactuals to increase model diversity via ensemble disagreement. We show that DPM-guided diversification is sufficient to remove dependence on primary shortcut cues, without a need for additional supervised signals. We further empirically quantify its efficacy on several diversification objectives, and finally show improved generalization and diversification performance on par with prior work that relies on auxiliary data collection.

Given time series data, how can we answer questions like "what will happen in the future?" and "how did we get here?" These sorts of probabilistic inference questions are challenging when observations are high-dimensional. In this paper, we show how these questions can have compact, closed form solutions in terms of learned representations. The key idea is to apply a variant of contrastive learning to time series data. Prior work already shows that the representations learned by contrastive learning encode a probability ratio. By extending prior work to show that the marginal distribution over representations is Gaussian, we can then prove that joint distribution of representations is also Gaussian. Taken together, these results show that representations learned via temporal contrastive learning follow a Gauss-Markov chain, a graphical model where inference (e.g., prediction, planning) over representations corresponds to inverting a low-dimensional matrix. In one special case, inferring intermediate representations will be equivalent to interpolating between the learned representations. We validate our theory using numerical simulations on tasks up to 46-dimensions.

Much research in machine learning involves finding appropriate inductive biases (e.g. convolutional neural networks, momentum-based optimizers, transformers) to promote generalization on tasks. However, quantification of the amount of inductive bias associated with these architectures and hyperparameters has been limited. We propose a novel method for efficiently computing the inductive bias required for generalization on a task with a fixed training data budget; formally, this corresponds to the amount of information required to specify well-generalizing models within a specific hypothesis space of models. Our approach involves modeling the loss distribution of random hypotheses drawn from a hypothesis space to estimate the required inductive bias for a task relative to these hypotheses. Unlike prior work, our method provides a direct estimate of inductive bias without using bounds and is applicable to diverse hypothesis spaces. Moreover, we derive approximation error bounds for our estimation approach in terms of the number of sampled hypotheses. Consistent with prior results, our empirical results demonstrate that higher dimensional tasks require greater inductive bias. We show that relative to other expressive model classes, neural networks as a model class encode large amounts of inductive bias. Furthermore, our measure quantifies the relative difference in inductive bias between different neural network architectures. Our proposed inductive bias metric provides an information-theoretic interpretation of the benefits of specific model architectures for certain tasks and provides a quantitative guide to developing tasks requiring greater inductive bias, thereby encouraging the development of more powerful inductive biases.

Autoregressive models for text sometimes generate repetitive and low-quality output because errors accumulate during the steps of generation. This issue is often attributed to exposure bias - the difference between how a model is trained, and how it is used during inference. Denoising diffusion models provide an alternative approach in which a model can revisit and revise its output. However, they can be computationally expensive and prior efforts on text have led to models that produce less fluent output compared to autoregressive models, especially for longer text and paragraphs. In this paper, we propose PLANNER, a model that combines latent semantic diffusion with autoregressive generation, to generate fluent text while exercising global control over paragraphs. The model achieves this by combining an autoregressive "decoding" module with a "planning" module that uses latent diffusion to generate semantic paragraph embeddings in a coarse-to-fine manner. The proposed method is evaluated on various conditional generation tasks, and results on semantic generation, text completion and summarization show its effectiveness in generating high-quality long-form text in an efficient manner.

Bias in Large Language Models (LLMs) significantly undermines their reliability and fairness. We focus on a common form of bias: when two reference concepts in the model's concept space, such as sentiment polarities (e.g., "positive" and "negative"), are asymmetrically correlated with a third, target concept, such as a reviewing aspect, the model exhibits unintended bias. For instance, the understanding of "food" should not skew toward any particular sentiment. Existing bias evaluation methods assess behavioral differences of LLMs by constructing labeled data for different social groups and measuring model responses across them, a process that requires substantial human effort and captures only a limited set of social concepts. To overcome these limitations, we propose BiasLens, a test-set-free bias analysis framework based on the structure of the model's vector space. BiasLens combines Concept Activation Vectors (CAVs) with Sparse Autoencoders (SAEs) to extract interpretable concept representations, and quantifies bias by measuring the variation in representational similarity between the target concept and each of the reference concepts. Even without labeled data, BiasLens shows strong agreement with traditional bias evaluation metrics (Spearman correlation r > 0.85). Moreover, BiasLens reveals forms of bias that are difficult to detect using existing methods. For example, in simulated clinical scenarios, a patient's insurance status can cause the LLM to produce biased diagnostic assessments. Overall, BiasLens offers a scalable, interpretable, and efficient paradigm for bias discovery, paving the way for improving fairness and transparency in LLMs.

In multi-task reinforcement learning (RL) under Markov decision processes (MDPs), the presence of shared latent structures among multiple MDPs has been shown to yield significant benefits to the sample efficiency compared to single-task RL. In this paper, we investigate whether such a benefit can extend to more general sequential decision making problems, such as partially observable MDPs (POMDPs) and more general predictive state representations (PSRs). The main challenge here is that the large and complex model space makes it hard to identify what types of common latent structure of multi-task PSRs can reduce the model complexity and improve sample efficiency. To this end, we posit a joint model class for tasks and use the notion of eta-bracketing number to quantify its complexity; this number also serves as a general metric to capture the similarity of tasks and thus determines the benefit of multi-task over single-task RL. We first study upstream multi-task learning over PSRs, in which all tasks share the same observation and action spaces. We propose a provably efficient algorithm UMT-PSR for finding near-optimal policies for all PSRs, and demonstrate that the advantage of multi-task learning manifests if the joint model class of PSRs has a smaller eta-bracketing number compared to that of individual single-task learning. We also provide several example multi-task PSRs with small eta-bracketing numbers, which reap the benefits of multi-task learning. We further investigate downstream learning, in which the agent needs to learn a new target task that shares some commonalities with the upstream tasks via a similarity constraint. By exploiting the learned PSRs from the upstream, we develop a sample-efficient algorithm that provably finds a near-optimal policy.

Model Predictive Controllers (MPC) require a good model for the controlled process. In this paper I infer inductive biases about a physical system. I use these biases to derive a new neural network architecture that can model this real system that has noise and inertia. The main inductive biases exploited here are: the delayed impact of some inputs on the system and the separability between the temporal component and how the inputs interact to produce the output of a system. The inputs are independently delayed using shifted convolutional kernels. Feature interactions are modelled using a fully connected network that does not have access to temporal information. The available data and the problem setup allow the usage of Self Supervised Learning in order to train the models. The baseline architecture is an Attention based Reccurent network adapted to work with MPC like inputs. The proposed networks are faster, better at exploiting larger data volumes and are almost as good as baseline networks in terms of prediction performance. The proposed architecture family called Delay can be used in a real scenario to control systems with delayed responses with respect to its controls or inputs. Ablation studies show that the presence of delay kernels are vital to obtain any learning in proposed architecture. Code and some experimental data are available online.

This paper presents a Bayesian nonparametric latent feature model specially suitable for exploratory analysis of high-dimensional count data. We perform a non-negative doubly sparse matrix factorization that has two main advantages: not only we are able to better approximate the row input distributions, but the inferred topics are also easier to interpret. By combining the three-parameter and restricted Indian buffet processes into a single prior, we increase the model flexibility, allowing for a full spectrum of sparse solutions in the latent space. We demonstrate the usefulness of our approach in the analysis of countries' economic structure. Compared to other approaches, empirical results show our model's ability to give easy-to-interpret information and better capture the underlying sparsity structure of data.

Large Language Models (LLMs) trained via Reinforcement Learning (RL) have exhibited strong reasoning capabilities and emergent reflective behaviors, such as backtracking and error correction. However, conventional Markovian RL confines exploration to the training phase to learn an optimal deterministic policy and depends on the history contexts only through the current state. Therefore, it remains unclear whether reflective reasoning will emerge during Markovian RL training, or why they are beneficial at test time. To remedy this, we recast reflective exploration within the Bayes-Adaptive RL framework, which explicitly optimizes the expected return under a posterior distribution over Markov decision processes. This Bayesian formulation inherently incentivizes both reward-maximizing exploitation and information-gathering exploration via belief updates. Our resulting algorithm, BARL, instructs the LLM to stitch and switch strategies based on the observed outcomes, offering principled guidance on when and how the model should reflectively explore. Empirical results on both synthetic and mathematical reasoning tasks demonstrate that BARL outperforms standard Markovian RL approaches at test time, achieving superior token efficiency with improved exploration effectiveness. Our code is available at https://github.com/shenao-zhang/BARL.

We present a constraint-based algorithm for learning causal structures from observational time-series data, in the presence of latent confounders. We assume a discrete-time, stationary structural vector autoregressive process, with both temporal and contemporaneous causal relations. One may ask if temporal and contemporaneous relations should be treated differently. The presented algorithm gradually refines a causal graph by learning long-term temporal relations before short-term ones, where contemporaneous relations are learned last. This ordering of causal relations to be learnt leads to a reduction in the required number of statistical tests. We validate this reduction empirically and demonstrate that it leads to higher accuracy for synthetic data and more plausible causal graphs for real-world data compared to state-of-the-art algorithms.

A fundamental question in modern machine learning is why large, over-parameterized models, such as deep neural networks and transformers, tend to generalize well, even when their number of parameters far exceeds the number of training samples. We investigate this phenomenon through the lens of information theory, grounded in universal learning theory. Specifically, we study a Bayesian mixture learner with log-loss and (almost) uniform prior over an expansive hypothesis class. Our key result shows that the learner's regret is not determined by the overall size of the hypothesis class, but rather by the cumulative probability of all models that are close, in Kullback-Leibler divergence distance, to the true data-generating process. We refer to this cumulative probability as the weight of the hypothesis. This leads to a natural notion of model simplicity: simple models are those with large weight and thus require fewer samples to generalize, while complex models have small weight and need more data. This perspective provides a rigorous and intuitive explanation for why over-parameterized models often avoid overfitting: the presence of simple hypotheses allows the posterior to concentrate on them when supported by the data. We further bridge theory and practice by recalling that stochastic gradient descent with Langevin dynamics samples from the correct posterior distribution, enabling our theoretical learner to be approximated using standard machine learning methods combined with ensemble learning. Our analysis yields non-uniform regret bounds and aligns with key practical concepts such as flat minima and model distillation. The results apply broadly across online, batch, and supervised learning settings, offering a unified and principled understanding of the generalization behavior of modern AI systems.

We use tools from geometric statistics to analyze the usual estimation procedure of a template shape. This applies to shapes from landmarks, curves, surfaces, images etc. We demonstrate the asymptotic bias of the template shape estimation using the stratified geometry of the shape space. We give a Taylor expansion of the bias with respect to a parameter sigma describing the measurement error on the data. We propose two bootstrap procedures that quantify the bias and correct it, if needed. They are applicable for any type of shape data. We give a rule of thumb to provide intuition on whether the bias has to be corrected. This exhibits the parameters that control the bias' magnitude. We illustrate our results on simulated and real shape data.

Designing efficient and effective architectural backbones has been in the core of research efforts to enhance the capability of foundation models. Inspired by the human cognitive phenomenon of attentional bias-the natural tendency to prioritize certain events or stimuli-we reconceptualize neural architectures, including Transformers, Titans, and modern linear recurrent neural networks as associative memory modules that learn a mapping of keys and values using an internal objective, referred to as attentional bias. Surprisingly, we observed that most existing sequence models leverage either (1) dot-product similarity, or (2) L2 regression objectives as their attentional bias. Going beyond these objectives, we present a set of alternative attentional bias configurations along with their effective approximations to stabilize their training procedure. We then reinterpret forgetting mechanisms in modern deep learning architectures as a form of retention regularization, providing a novel set of forget gates for sequence models. Building upon these insights, we present Miras, a general framework to design deep learning architectures based on four choices of: (i) associative memory architecture, (ii) attentional bias objective, (iii) retention gate, and (iv) memory learning algorithm. We present three novel sequence models-Moneta, Yaad, and Memora-that go beyond the power of existing linear RNNs while maintaining a fast parallelizable training process. Our experiments show different design choices in Miras yield models with varying strengths. For example, certain instances of Miras achieve exceptional performance in special tasks such as language modeling, commonsense reasoning, and recall intensive tasks, even outperforming Transformers and other modern linear recurrent models.

Underlying data structures, such as symmetries or invariances to transformations, are often exploited to improve the solution of learning tasks. However, embedding these properties in models or learning algorithms can be challenging and computationally intensive. Data augmentation, on the other hand, induces these symmetries during training by applying multiple transformations to the input data. Despite its ubiquity, its effectiveness depends on the choices of which transformations to apply, when to do so, and how often. In fact, there is both empirical and theoretical evidence that the indiscriminate use of data augmentation can introduce biases that outweigh its benefits. This work tackles these issues by automatically adapting the data augmentation while solving the learning task. To do so, it formulates data augmentation as an invariance-constrained learning problem and leverages Monte Carlo Markov Chain (MCMC) sampling to solve it. The result is a practical algorithm that not only does away with a priori searches for augmentation distributions, but also dynamically controls if and when data augmentation is applied. Our experiments illustrate the performance of this method, which achieves state-of-the-art results in automatic data augmentation benchmarks for CIFAR datasets. Furthermore, this approach can be used to gather insights on the actual symmetries underlying a learning task.

Recent work has shown that, under certain assumptions, zero-shot reinforcement learning (RL) methods can generalise to any unseen task in an environment after reward-free pre-training. Access to Markov states is one such assumption, yet, in many real-world applications, the Markov state is only partially observable. Here, we explore how the performance of standard zero-shot RL methods degrades when subjected to partially observability, and show that, as in single-task RL, memory-based architectures are an effective remedy. We evaluate our memory-based zero-shot RL methods in domains where the states, rewards and a change in dynamics are partially observed, and show improved performance over memory-free baselines. Our code is open-sourced via: https://enjeeneer.io/projects/bfms-with-memory/.

We introduce and study the problem of detecting whether an agent is updating their prior beliefs given new evidence in an optimal way that is Bayesian, or whether they are biased towards their own prior. In our model, biased agents form posterior beliefs that are a convex combination of their prior and the Bayesian posterior, where the more biased an agent is, the closer their posterior is to the prior. Since we often cannot observe the agent's beliefs directly, we take an approach inspired by information design. Specifically, we measure an agent's bias by designing a signaling scheme and observing the actions they take in response to different signals, assuming that they are maximizing their own expected utility; our goal is to detect bias with a minimum number of signals. Our main results include a characterization of scenarios where a single signal suffices and a computationally efficient algorithm to compute optimal signaling schemes.

Sequential Bayesian inference can be used for continual learning to prevent catastrophic forgetting of past tasks and provide an informative prior when learning new tasks. We revisit sequential Bayesian inference and test whether having access to the true posterior is guaranteed to prevent catastrophic forgetting in Bayesian neural networks. To do this we perform sequential Bayesian inference using Hamiltonian Monte Carlo. We propagate the posterior as a prior for new tasks by fitting a density estimator on Hamiltonian Monte Carlo samples. We find that this approach fails to prevent catastrophic forgetting demonstrating the difficulty in performing sequential Bayesian inference in neural networks. From there we study simple analytical examples of sequential Bayesian inference and CL and highlight the issue of model misspecification which can lead to sub-optimal continual learning performance despite exact inference. Furthermore, we discuss how task data imbalances can cause forgetting. From these limitations, we argue that we need probabilistic models of the continual learning generative process rather than relying on sequential Bayesian inference over Bayesian neural network weights. In this vein, we also propose a simple baseline called Prototypical Bayesian Continual Learning, which is competitive with state-of-the-art Bayesian continual learning methods on class incremental continual learning vision benchmarks.

Extracting causal relationships from observed correlations is a growing area in probabilistic reasoning, originating with the seminal work of Pearl and others from the early 1990s. This paper develops a new, categorically oriented view based on a clear distinction between syntax (string diagrams) and semantics (stochastic matrices), connected via interpretations as structure-preserving functors. A key notion in the identification of causal effects is that of an intervention, whereby a variable is forcefully set to a particular value independent of any prior propensities. We represent the effect of such an intervention as an endofunctor which performs `string diagram surgery' within the syntactic category of string diagrams. This diagram surgery in turn yields a new, interventional distribution via the interpretation functor. While in general there is no way to compute interventional distributions purely from observed data, we show that this is possible in certain special cases using a calculational tool called comb disintegration. We demonstrate the use of this technique on a well-known toy example, where we predict the causal effect of smoking on cancer in the presence of a confounding common cause. After developing this specific example, we show this technique provides simple sufficient conditions for computing interventions which apply to a wide variety of situations considered in the causal inference literature.

This work introduces DiGress, a discrete denoising diffusion model for generating graphs with categorical node and edge attributes. Our model utilizes a discrete diffusion process that progressively edits graphs with noise, through the process of adding or removing edges and changing the categories. A graph transformer network is trained to revert this process, simplifying the problem of distribution learning over graphs into a sequence of node and edge classification tasks. We further improve sample quality by introducing a Markovian noise model that preserves the marginal distribution of node and edge types during diffusion, and by incorporating auxiliary graph-theoretic features. A procedure for conditioning the generation on graph-level features is also proposed. DiGress achieves state-of-the-art performance on molecular and non-molecular datasets, with up to 3x validity improvement on a planar graph dataset. It is also the first model to scale to the large GuacaMol dataset containing 1.3M drug-like molecules without the use of molecule-specific representations.

Despite the significant recent progress in deep generative models, the underlying structure of their latent spaces is still poorly understood, thereby making the task of performing semantically meaningful latent traversals an open research challenge. Most prior work has aimed to solve this challenge by modeling latent structures linearly, and finding corresponding linear directions which result in `disentangled' generations. In this work, we instead propose to model latent structures with a learned dynamic potential landscape, thereby performing latent traversals as the flow of samples down the landscape's gradient. Inspired by physics, optimal transport, and neuroscience, these potential landscapes are learned as physically realistic partial differential equations, thereby allowing them to flexibly vary over both space and time. To achieve disentanglement, multiple potentials are learned simultaneously, and are constrained by a classifier to be distinct and semantically self-consistent. Experimentally, we demonstrate that our method achieves both more qualitatively and quantitatively disentangled trajectories than state-of-the-art baselines. Further, we demonstrate that our method can be integrated as a regularization term during training, thereby acting as an inductive bias towards the learning of structured representations, ultimately improving model likelihood on similarly structured data.

We study the problem of learning a neural sampler to generate samples from discrete state spaces where the target probability mass function piproptoe^{-U} is known up to a normalizing constant, which is an important task in fields such as statistical physics, machine learning, combinatorial optimization, etc. To better address this challenging task when the state space has a large cardinality and the distribution is multi-modal, we propose Masked Diffusion Neural Sampler (MDNS), a novel framework for training discrete neural samplers by aligning two path measures through a family of learning objectives, theoretically grounded in the stochastic optimal control of the continuous-time Markov chains. We validate the efficiency and scalability of MDNS through extensive experiments on various distributions with distinct statistical properties, where MDNS learns to accurately sample from the target distributions despite the extremely high problem dimensions and outperforms other learning-based baselines by a large margin. A comprehensive study of ablations and extensions is also provided to demonstrate the efficacy and potential of the proposed framework.

We introduce a new class of algorithms, Stochastic Generalized Method of Moments (SGMM), for estimation and inference on (overidentified) moment restriction models. Our SGMM is a novel stochastic approximation alternative to the popular Hansen (1982) (offline) GMM, and offers fast and scalable implementation with the ability to handle streaming datasets in real time. We establish the almost sure convergence, and the (functional) central limit theorem for the inefficient online 2SLS and the efficient SGMM. Moreover, we propose online versions of the Durbin-Wu-Hausman and Sargan-Hansen tests that can be seamlessly integrated within the SGMM framework. Extensive Monte Carlo simulations show that as the sample size increases, the SGMM matches the standard (offline) GMM in terms of estimation accuracy and gains over computational efficiency, indicating its practical value for both large-scale and online datasets. We demonstrate the efficacy of our approach by a proof of concept using two well known empirical examples with large sample sizes.

There is a bias in the inference pipeline of most diffusion models. This bias arises from a signal leak whose distribution deviates from the noise distribution, creating a discrepancy between training and inference processes. We demonstrate that this signal-leak bias is particularly significant when models are tuned to a specific style, causing sub-optimal style matching. Recent research tries to avoid the signal leakage during training. We instead show how we can exploit this signal-leak bias in existing diffusion models to allow more control over the generated images. This enables us to generate images with more varied brightness, and images that better match a desired style or color. By modeling the distribution of the signal leak in the spatial frequency and pixel domains, and including a signal leak in the initial latent, we generate images that better match expected results without any additional training.

Understanding and manipulating the causal generation mechanisms in language models is essential for controlling their behavior. Previous work has primarily relied on techniques such as representation surgery -- e.g., model ablations or manipulation of linear subspaces tied to specific concepts -- to intervene on these models. To understand the impact of interventions precisely, it is useful to examine counterfactuals -- e.g., how a given sentence would have appeared had it been generated by the model following a specific intervention. We highlight that counterfactual reasoning is conceptually distinct from interventions, as articulated in Pearl's causal hierarchy. Based on this observation, we propose a framework for generating true string counterfactuals by reformulating language models as Generalized Structural-equation. Models using the Gumbel-max trick. This allows us to model the joint distribution over original strings and their counterfactuals resulting from the same instantiation of the sampling noise. We develop an algorithm based on hindsight Gumbel sampling that allows us to infer the latent noise variables and generate counterfactuals of observed strings. Our experiments demonstrate that the approach produces meaningful counterfactuals while at the same time showing that commonly used intervention techniques have considerable undesired side effects.

Reinforcement learning (RL) has recently become a strong recipe for training reasoning LLMs that produce long chains of thought (LongCoT). Yet the standard RL "thinking environment", where the state is the prompt plus all prior reasoning tokens, makes the state unbounded and forces attention-based policies to pay quadratic compute as thoughts lengthen. We revisit the environment itself. We propose Markovian Thinking, a paradigm in which the policy advances reasoning while conditioning on a constant-size state, decoupling thinking length from context size. As an immediate consequence this yields linear compute with constant memory. We instantiate this idea with Delethink, an RL environment that structures reasoning into fixed-size chunks. Within each chunk, the model thinks as usual; at the boundary, the environment resets the context and reinitializes the prompt with a short carryover. Through RL, the policy learns to write a textual state near the end of each chunk sufficient for seamless continuation of reasoning after reset. Trained in this environment, an R1-Distill 1.5B model reasons in 8K-token chunks yet thinks up to 24K tokens, matching or surpassing LongCoT-RL trained with a 24K budget. With test-time scaling, Delethink continues to improve where LongCoT plateaus. The effect of linear compute is substantial: we empirically estimate at 96K average thinking length LongCoT-RL costs 27 H100-months vs. 7 for Delethink. Analysis at RL initialization shows off-the-shelf reasoning models (1.5B-120B) often sample Markovian traces zero-shot across diverse benchmarks, providing positive samples that make RL effective at scale. Our results show that redesigning the thinking environment is a powerful lever: it enables very long reasoning without quadratic overhead and opens a path toward efficient, scalable reasoning LLMs.

We study the probabilistic modeling performed by Autoregressive Large Language Models (LLMs) through the angle of time directionality, addressing a question first raised in (Shannon, 1951). For large enough models, we empirically find a time asymmetry in their ability to learn natural language: a difference in the average log-perplexity when trying to predict the next token versus when trying to predict the previous one. This difference is at the same time subtle and very consistent across various modalities (language, model size, training time, ...). Theoretically, this is surprising: from an information-theoretic point of view, there should be no such difference. We provide a theoretical framework to explain how such an asymmetry can appear from sparsity and computational complexity considerations, and outline a number of perspectives opened by our results.

Retrosynthesis planning is a fundamental challenge in chemistry which aims at designing reaction pathways from commercially available starting materials to a target molecule. Each step in multi-step retrosynthesis planning requires accurate prediction of possible precursor molecules given the target molecule and confidence estimates to guide heuristic search algorithms. We model single-step retrosynthesis planning as a distribution learning problem in a discrete state space. First, we introduce the Markov Bridge Model, a generative framework aimed to approximate the dependency between two intractable discrete distributions accessible via a finite sample of coupled data points. Our framework is based on the concept of a Markov bridge, a Markov process pinned at its endpoints. Unlike diffusion-based methods, our Markov Bridge Model does not need a tractable noise distribution as a sampling proxy and directly operates on the input product molecules as samples from the intractable prior distribution. We then address the retrosynthesis planning problem with our novel framework and introduce RetroBridge, a template-free retrosynthesis modeling approach that achieves state-of-the-art results on standard evaluation benchmarks.

In this work, we propose Dimple, the first Discrete Diffusion Multimodal Large Language Model (DMLLM). We observe that training with a purely discrete diffusion approach leads to significant training instability, suboptimal performance, and severe length bias issues. To address these challenges, we design a novel training paradigm that combines an initial autoregressive phase with a subsequent diffusion phase. This approach yields the Dimple-7B model, trained on the same dataset and using a similar training pipeline as LLaVA-NEXT. Dimple-7B ultimately surpasses LLaVA-NEXT in performance by 3.9%, demonstrating that DMLLM can achieve performance comparable to that of autoregressive models. To improve inference efficiency, we propose a decoding strategy termed confident decoding, which dynamically adjusts the number of tokens generated at each step, significantly reducing the number of generation iterations. In autoregressive models, the number of forward iterations during generation equals the response length. With confident decoding, however, the number of iterations needed by Dimple is even only text{response length}{3}. We also re-implement the prefilling technique in autoregressive models and demonstrate that it does not significantly impact performance on most benchmark evaluations, while offering a speedup of 1.5x to 7x. Additionally, we explore Dimple's capability to precisely control its response using structure priors. These priors enable structured responses in a manner distinct from instruction-based or chain-of-thought prompting, and allow fine-grained control over response format and length, which is difficult to achieve in autoregressive models. Overall, this work validates the feasibility and advantages of DMLLM and enhances its inference efficiency and controllability. Code and models are available at https://github.com/yu-rp/Dimple.

Partial correlations quantify linear association between two variables adjusting for the influence of the remaining variables. They form the backbone for graphical models and are readily obtained from the inverse of the covariance matrix. For compositional data, the covariance structure is specified from log ratios of variables, so unless we try to "open" the data via a normalization, this implies changes in the definition and interpretation of partial correlations. In the present work, we elucidate how results derived by Aitchison (1986) lead to a natural definition of partial correlation that has a number of advantages over current measures of association. For this, we show that the residuals of log-ratios between a variable with a reference, when adjusting for all remaining variables including the reference, are reference-independent. Since the reference itself can be controlled for, correlations between residuals are defined for the variables directly without the necessity to recur to ratios except when specifying which variables are partialled out. Thus, perhaps surprisingly, partial correlations do not have the problems commonly found with measures of pairwise association on compositional data. They are well-defined between two variables, are properly scaled, and allow for negative association. By design, they are subcompositionally incoherent, but they share this property with conventional partial correlations (where results change when adjusting for the influence of fewer variables). We discuss the equivalence with normalization-based approaches whenever the normalizing variables are controlled for. We also discuss the partial variances and correlations we obtain from a previously studied data set of Roman glass cups.

State-of-the-art language models are autoregressive and operate on subword units known as tokens. Specifically, one must encode the conditioning string into a list of tokens before passing to the language models for next-token prediction. We show that popular encoding schemes, such as maximum prefix encoding (MPE) and byte-pair-encoding (BPE), induce a sampling bias that cannot be mitigated with more training or data. To counter this universal problem, for each encoding scheme above, we propose a novel algorithm to obtain unbiased estimates from any language model trained on tokenized data. Our methods do not require finetuning the model, and the complexity, defined as the number of model runs, scales linearly with the sequence length in the case of MPE. As a result, we show that one can simulate token-free behavior from a tokenized language model. We empirically verify the correctness of our method through a Markov-chain setup, where it accurately recovers the transition probabilities, as opposed to the conventional method of directly prompting tokens into the language model.

We consider the problem of estimating (diagonally dominant) M-matrices as precision matrices in Gaussian graphical models. These models exhibit intriguing properties, such as the existence of the maximum likelihood estimator with merely two observations for M-matrices lauritzen2019maximum,slawski2015estimation and even one observation for diagonally dominant M-matrices truell2021maximum. We propose an adaptive multiple-stage estimation method that refines the estimate by solving a weighted ell_1-regularized problem at each stage. Furthermore, we develop a unified framework based on the gradient projection method to solve the regularized problem, incorporating distinct projections to handle the constraints of M-matrices and diagonally dominant M-matrices. A theoretical analysis of the estimation error is provided. Our method outperforms state-of-the-art methods in precision matrix estimation and graph edge identification, as evidenced by synthetic and financial time-series data sets.

Two different approaches exist to handle missing values for prediction: either imputation, prior to fitting any predictive algorithms, or dedicated methods able to natively incorporate missing values. While imputation is widely (and easily) use, it is unfortunately biased when low-capacity predictors (such as linear models) are applied afterward. However, in practice, naive imputation exhibits good predictive performance. In this paper, we study the impact of imputation in a high-dimensional linear model with MCAR missing data. We prove that zero imputation performs an implicit regularization closely related to the ridge method, often used in high-dimensional problems. Leveraging on this connection, we establish that the imputation bias is controlled by a ridge bias, which vanishes in high dimension. As a predictor, we argue in favor of the averaged SGD strategy, applied to zero-imputed data. We establish an upper bound on its generalization error, highlighting that imputation is benign in the d sqrt n regime. Experiments illustrate our findings.

In this paper, we study the problem of inference in high-order structured prediction tasks. In the context of Markov random fields, the goal of a high-order inference task is to maximize a score function on the space of labels, and the score function can be decomposed into sum of unary and high-order potentials. We apply a generative model approach to study the problem of high-order inference, and provide a two-stage convex optimization algorithm for exact label recovery. We also provide a new class of hypergraph structural properties related to hyperedge expansion that drives the success in general high-order inference problems. Finally, we connect the performance of our algorithm and the hyperedge expansion property using a novel hypergraph Cheeger-type inequality.

It is commonplace to encounter heterogeneous or nonstationary data, of which the underlying generating process changes across domains or over time. Such a distribution shift feature presents both challenges and opportunities for causal discovery. In this paper, we develop a framework for causal discovery from such data, called Constraint-based causal Discovery from heterogeneous/NOnstationary Data (CD-NOD), to find causal skeleton and directions and estimate the properties of mechanism changes. First, we propose an enhanced constraint-based procedure to detect variables whose local mechanisms change and recover the skeleton of the causal structure over observed variables. Second, we present a method to determine causal orientations by making use of independent changes in the data distribution implied by the underlying causal model, benefiting from information carried by changing distributions. After learning the causal structure, next, we investigate how to efficiently estimate the "driving force" of the nonstationarity of a causal mechanism. That is, we aim to extract from data a low-dimensional representation of changes. The proposed methods are nonparametric, with no hard restrictions on data distributions and causal mechanisms, and do not rely on window segmentation. Furthermore, we find that data heterogeneity benefits causal structure identification even with particular types of confounders. Finally, we show the connection between heterogeneity/nonstationarity and soft intervention in causal discovery. Experimental results on various synthetic and real-world data sets (task-fMRI and stock market data) are presented to demonstrate the efficacy of the proposed methods.

In theoretical neuroscience, recent work leverages deep learning tools to explore how some network attributes critically influence its learning dynamics. Notably, initial weight distributions with small (resp. large) variance may yield a rich (resp. lazy) regime, where significant (resp. minor) changes to network states and representation are observed over the course of learning. However, in biology, neural circuit connectivity could exhibit a low-rank structure and therefore differs markedly from the random initializations generally used for these studies. As such, here we investigate how the structure of the initial weights -- in particular their effective rank -- influences the network learning regime. Through both empirical and theoretical analyses, we discover that high-rank initializations typically yield smaller network changes indicative of lazier learning, a finding we also confirm with experimentally-driven initial connectivity in recurrent neural networks. Conversely, low-rank initialization biases learning towards richer learning. Importantly, however, as an exception to this rule, we find lazier learning can still occur with a low-rank initialization that aligns with task and data statistics. Our research highlights the pivotal role of initial weight structures in shaping learning regimes, with implications for metabolic costs of plasticity and risks of catastrophic forgetting.

Given a dataset on actions and resulting long-term rewards, a direct estimation approach fits value functions that minimize prediction error on the training data. Temporal difference learning (TD) methods instead fit value functions by minimizing the degree of temporal inconsistency between estimates made at successive time-steps. Focusing on finite state Markov chains, we provide a crisp asymptotic theory of the statistical advantages of this approach. First, we show that an intuitive inverse trajectory pooling coefficient completely characterizes the percent reduction in mean-squared error of value estimates. Depending on problem structure, the reduction could be enormous or nonexistent. Next, we prove that there can be dramatic improvements in estimates of the difference in value-to-go for two states: TD's errors are bounded in terms of a novel measure - the problem's trajectory crossing time - which can be much smaller than the problem's time horizon.

Diffusion Probabilistic Models (DPM) have shown remarkable efficacy in the synthesis of high-quality images. However, their inference process characteristically requires numerous, potentially hundreds, of iterative steps, which could exaggerate the problem of exposure bias due to the training and inference discrepancy. Previous work has attempted to mitigate this issue by perturbing inputs during training, which consequently mandates the retraining of the DPM. In this work, we conduct a systematic study of exposure bias in DPM and, intriguingly, we find that the exposure bias could be alleviated with a novel sampling method that we propose, without retraining the model. We empirically and theoretically show that, during inference, for each backward time step t and corresponding state x_t, there might exist another time step t_s which exhibits superior coupling with x_t. Based on this finding, we introduce a sampling method named Time-Shift Sampler. Our framework can be seamlessly integrated to existing sampling algorithms, such as DDPM, DDIM and other high-order solvers, inducing merely minimal additional computations. Experimental results show our method brings significant and consistent improvements in FID scores on different datasets and sampling methods. For example, integrating Time-Shift Sampler to F-PNDM yields a FID=3.88, achieving 44.49\% improvements as compared to F-PNDM, on CIFAR-10 with 10 sampling steps, which is more performant than the vanilla DDIM with 100 sampling steps. Our code is available at https://github.com/Mingxiao-Li/TS-DPM.

Bayesian inference usually requires running potentially costly inference procedures separately for every new observation. In contrast, the idea of amortized Bayesian inference is to initially invest computational cost in training an inference network on simulated data, which can subsequently be used to rapidly perform inference (i.e., to return estimates of posterior distributions) for new observations. This approach has been applied to many real-world models in the sciences and engineering, but it is unclear how robust the approach is to adversarial perturbations in the observed data. Here, we study the adversarial robustness of amortized Bayesian inference, focusing on simulation-based estimation of multi-dimensional posterior distributions. We show that almost unrecognizable, targeted perturbations of the observations can lead to drastic changes in the predicted posterior and highly unrealistic posterior predictive samples, across several benchmark tasks and a real-world example from neuroscience. We propose a computationally efficient regularization scheme based on penalizing the Fisher information of the conditional density estimator, and show how it improves the adversarial robustness of amortized Bayesian inference.

Large Language Models (LLMs) based on the pre-trained fine-tuning paradigm have become pivotal in solving natural language processing tasks, consistently achieving state-of-the-art performance. Nevertheless, the theoretical understanding of how model complexity influences fine-tuning performance remains challenging and has not been well explored yet. In this paper, we focus on autoregressive LLMs and propose to employ Hidden Markov Models (HMMs) to model them. Based on the HMM modeling, we investigate the relationship between model complexity and the generalization capability in downstream tasks. Specifically, we consider a popular tuning paradigm for downstream tasks, head tuning, where all pre-trained parameters are frozen and only individual heads are trained atop pre-trained LLMs. Our theoretical analysis reveals that the risk initially increases and then decreases with rising model complexity, showcasing a "double descent" phenomenon. In this case, the initial "descent" is degenerate, signifying that the "sweet spot" where bias and variance are balanced occurs when the model size is zero. Obtaining the presented in this study conclusion confronts several challenges, primarily revolving around effectively modeling autoregressive LLMs and downstream tasks, as well as conducting a comprehensive risk analysis for multivariate regression. Our research is substantiated by experiments conducted on data generated from HMMs, which provided empirical support and alignment with our theoretical insights.

Vision-language (VL) models have demonstrated strong performance across various tasks. However, these models often rely on a specific modality for predictions, leading to "dominant modality bias.'' This bias significantly hurts performance, especially when one modality is impaired. In this study, we analyze model behavior under dominant modality bias and theoretically show that unaligned gradients or differences in gradient magnitudes prevent balanced convergence of the loss. Based on these findings, we propose a novel framework, BalGrad to mitigate dominant modality bias. Our approach includes inter-modality gradient reweighting, adjusting the gradient of KL divergence based on each modality's contribution, and inter-task gradient projection to align task directions in a non-conflicting manner. Experiments on UPMC Food-101, Hateful Memes, and MM-IMDb datasets confirm that BalGrad effectively alleviates over-reliance on specific modalities when making predictions.

Despite the widespread application of latent factor analysis, existing methods suffer from the following weaknesses: requiring the number of factors to be known, lack of theoretical guarantees for learning the model structure, and nonidentifiability of the parameters due to rotation invariance properties of the likelihood. We address these concerns by proposing a fast correlation thresholding (CT) algorithm that simultaneously learns the number of latent factors and a rotationally identifiable model structure. Our novel approach translates this structure learning problem into the search for so-called independent maximal cliques in a thresholded correlation graph that can be easily constructed from the observed data. Our clique analysis technique scales well up to thousands of variables, while competing methods are not applicable in a reasonable amount of running time. We establish a finite-sample error bound and high-dimensional consistency for the structure learning of our method. Through a series of simulation studies and a real data example, we show that the CT algorithm is an accurate method for learning the structure of factor analysis models and is robust to violations of its assumptions.

Markov categories are a recent category-theoretic approach to the foundations of probability and statistics. Here we develop this approach further by treating infinite products and the Kolmogorov extension theorem. This is relevant for all aspects of probability theory in which infinitely many random variables appear at a time. These infinite tensor products bigotimes_{i in J} X_i come in two versions: a weaker but more general one for families of objects (X_i)_{i in J} in semicartesian symmetric monoidal categories, and a stronger but more specific one for families of objects in Markov categories. As a first application, we state and prove versions of the zero-one laws of Kolmogorov and Hewitt-Savage for Markov categories. This gives general versions of these results which can be instantiated not only in measure-theoretic probability, where they specialize to the standard ones in the setting of standard Borel spaces, but also in other contexts.

Diffusion models have demonstrated compelling generation quality by optimizing the variational lower bound through a simple denoising score matching loss. In this paper, we provide theoretical evidence that the prevailing practice of using a constant loss weight strategy in diffusion models leads to biased estimation during the training phase. Simply optimizing the denoising network to predict Gaussian noise with constant weighting may hinder precise estimations of original images. To address the issue, we propose an elegant and effective weighting strategy grounded in the theoretically unbiased principle. Moreover, we conduct a comprehensive and systematic exploration to dissect the inherent bias problem deriving from constant weighting loss from the perspectives of its existence, impact and reasons. These analyses are expected to advance our understanding and demystify the inner workings of diffusion models. Through empirical evaluation, we demonstrate that our proposed debiased estimation method significantly enhances sample quality without the reliance on complex techniques, and exhibits improved efficiency compared to the baseline method both in training and sampling processes.

We explore the use of quantum generative adversarial networks QGANs for modeling eye movement velocity data. We assess whether the advanced computational capabilities of QGANs can enhance the modeling of complex stochastic distribution beyond the traditional mathematical models, particularly the Markov model. The findings indicate that while QGANs demonstrate potential in approximating complex distributions, the Markov model consistently outperforms in accurately replicating the real data distribution. This comparison underlines the challenges and avenues for refinement in time series data generation using quantum computing techniques. It emphasizes the need for further optimization of quantum models to better align with real-world data characteristics.

Time series clustering promises to uncover hidden structural patterns in data with applications across healthcare, finance, industrial systems, and other critical domains. However, without validated ground truth information, researchers cannot objectively assess clustering quality or determine whether poor results stem from absent structures in the data, algorithmic limitations, or inappropriate validation methods, raising the question whether clustering is "more art than science" (Guyon et al., 2009). To address these challenges, we introduce CSTS (Correlation Structures in Time Series), a synthetic benchmark for evaluating the discovery of correlation structures in multivariate time series data. CSTS provides a clean benchmark that enables researchers to isolate and identify specific causes of clustering failures by differentiating between correlation structure deterioration and limitations of clustering algorithms and validation methods. Our contributions are: (1) a comprehensive benchmark for correlation structure discovery with distinct correlation structures, systematically varied data conditions, established performance thresholds, and recommended evaluation protocols; (2) empirical validation of correlation structure preservation showing moderate distortion from downsampling and minimal effects from distribution shifts and sparsification; and (3) an extensible data generation framework enabling structure-first clustering evaluation. A case study demonstrates CSTS's practical utility by identifying an algorithm's previously undocumented sensitivity to non-normal distributions, illustrating how the benchmark enables precise diagnosis of methodological limitations. CSTS advances rigorous evaluation standards for correlation-based time series clustering.

We present an algorithm for learning mixtures of Markov chains and Markov decision processes (MDPs) from short unlabeled trajectories. Specifically, our method handles mixtures of Markov chains with optional control input by going through a multi-step process, involving (1) a subspace estimation step, (2) spectral clustering of trajectories using "pairwise distance estimators," along with refinement using the EM algorithm, (3) a model estimation step, and (4) a classification step for predicting labels of new trajectories. We provide end-to-end performance guarantees, where we only explicitly require the length of trajectories to be linear in the number of states and the number of trajectories to be linear in a mixing time parameter. Experimental results support these guarantees, where we attain 96.6% average accuracy on a mixture of two MDPs in gridworld, outperforming the EM algorithm with random initialization (73.2% average accuracy).

We consider the task of evaluating policies of algorithmic resource allocation through randomized controlled trials (RCTs). Such policies are tasked with optimizing the utilization of limited intervention resources, with the goal of maximizing the benefits derived. Evaluation of such allocation policies through RCTs proves difficult, notwithstanding the scale of the trial, because the individuals' outcomes are inextricably interlinked through resource constraints controlling the policy decisions. Our key contribution is to present a new estimator leveraging our proposed novel concept, that involves retrospective reshuffling of participants across experimental arms at the end of an RCT. We identify conditions under which such reassignments are permissible and can be leveraged to construct counterfactual trials, whose outcomes can be accurately ascertained, for free. We prove theoretically that such an estimator is more accurate than common estimators based on sample means -- we show that it returns an unbiased estimate and simultaneously reduces variance. We demonstrate the value of our approach through empirical experiments on synthetic, semi-synthetic as well as real case study data and show improved estimation accuracy across the board.

Bias assessment of news sources is paramount for professionals, organizations, and researchers who rely on truthful evidence for information gathering and reporting. While certain bias indicators are discernible from content analysis, descriptors like political bias and fake news pose greater challenges. In this paper, we propose an extension to a recently presented news media reliability estimation method that focuses on modeling outlets and their longitudinal web interactions. Concretely, we assess the classification performance of four reinforcement learning strategies on a large news media hyperlink graph. Our experiments, targeting two challenging bias descriptors, factual reporting and political bias, showed a significant performance improvement at the source media level. Additionally, we validate our methods on the CLEF 2023 CheckThat! Lab challenge, outperforming the reported results in both, F1-score and the official MAE metric. Furthermore, we contribute by releasing the largest annotated dataset of news source media, categorized with factual reporting and political bias labels. Our findings suggest that profiling news media sources based on their hyperlink interactions over time is feasible, offering a bird's-eye view of evolving media landscapes.

The impressive performance of language models is undeniable. However, the presence of biases based on gender, race, socio-economic status, physical appearance, and sexual orientation makes the deployment of language models challenging. This paper studies the effect of chain-of-thought prompting, a recent approach that studies the steps followed by the model before it responds, on fairness. More specifically, we ask the following question: Do biased models have biased thoughts? To answer our question, we conduct experiments on 5 popular large language models using fairness metrics to quantify 11 different biases in the model's thoughts and output. Our results show that the bias in the thinking steps is not highly correlated with the output bias (less than 0.6 correlation with a p-value smaller than 0.001 in most cases). In other words, unlike human beings, the tested models with biased decisions do not always possess biased thoughts.

Many political science theories relate to latent variables, but such quantities cannot be observed directly and must instead be estimated from data with inherent uncertainty. In regression models, when a variable is measured with error, its slope coefficient is known to be biased toward zero. We show how measurement error interacts with unique aspects of latent variable estimation, identification restrictions in particular, and demonstrate how common error adjustment strategies can worsen bias. We introduce a method for adjusting coefficients on latent predictors, which reduces bias and typically increases the magnitude of estimated coefficients, often dramatically. We illustrate these dynamics using several different estimation strategies for the latent predictors. Corrected estimates using our proposed method show stronger relationships -- sometimes up to 50% larger -- than those from naive regression. Our findings highlight the importance of considering measurement error in latent predictors and the inadequacy of many commonly used approaches for dealing with this issue.

We develop Markov categories as a framework for synthetic probability and statistics, following work of Golubtsov as well as Cho and Jacobs. This means that we treat the following concepts in purely abstract categorical terms: conditioning and disintegration; various versions of conditional independence and its standard properties; conditional products; almost surely; sufficient statistics; versions of theorems on sufficient statistics due to Fisher--Neyman, Basu, and Bahadur. Besides the conceptual clarity offered by our categorical setup, its main advantage is that it provides a uniform treatment of various types of probability theory, including discrete probability theory, measure-theoretic probability with general measurable spaces, Gaussian probability, stochastic processes of either of these kinds, and many others.

One method for obtaining generalizable solutions to machine learning tasks when presented with diverse training environments is to find invariant representations of the data. These are representations of the covariates such that the best model on top of the representation is invariant across training environments. In the context of linear Structural Equation Models (SEMs), invariant representations might allow us to learn models with out-of-distribution guarantees, i.e., models that are robust to interventions in the SEM. To address the invariant representation problem in a {\em finite sample} setting, we consider the notion of epsilon-approximate invariance. We study the following question: If a representation is approximately invariant with respect to a given number of training interventions, will it continue to be approximately invariant on a larger collection of unseen SEMs? This larger collection of SEMs is generated through a parameterized family of interventions. Inspired by PAC learning, we obtain finite-sample out-of-distribution generalization guarantees for approximate invariance that holds probabilistically over a family of linear SEMs without faithfulness assumptions. Our results show bounds that do not scale in ambient dimension when intervention sites are restricted to lie in a constant size subset of in-degree bounded nodes. We also show how to extend our results to a linear indirect observation model that incorporates latent variables.

Recent advances in Multimodal Large Language Models (MLLMs) have shown promising results in integrating diverse modalities such as texts and images. MLLMs are heavily influenced by modality bias, often relying on language while under-utilizing other modalities like visual inputs. This position paper argues that MLLMs are deeply affected by modality bias. Firstly, we diagnose the current state of modality bias, highlighting its manifestations across various tasks. Secondly, we propose a systematic research road-map related to modality bias in MLLMs. Thirdly, we identify key factors of modality bias in MLLMs and offer actionable suggestions for future research to mitigate it. To substantiate these findings, we conduct experiments that demonstrate the influence of each factor: 1. Data Characteristics: Language data is compact and abstract, while visual data is redundant and complex, creating an inherent imbalance in learning dynamics. 2. Imbalanced Backbone Capabilities: The dominance of pretrained language models in MLLMs leads to overreliance on language and neglect of visual information. 3. Training Objectives: Current objectives often fail to promote balanced cross-modal alignment, resulting in shortcut learning biased toward language. These findings highlight the need for balanced training strategies and model architectures to better integrate multiple modalities in MLLMs. We call for interdisciplinary efforts to tackle these challenges and drive innovation in MLLM research. Our work provides a fresh perspective on modality bias in MLLMs and offers insights for developing more robust and generalizable multimodal systems-advancing progress toward Artificial General Intelligence.

Strong inductive biases enable learning from little data and help generalization outside of the training distribution. Popular neural architectures such as Transformers lack strong structural inductive biases for seq2seq NLP tasks on their own. Consequently, they struggle with systematic generalization beyond the training distribution, e.g. with extrapolating to longer inputs, even when pre-trained on large amounts of text. We show how a structural inductive bias can be efficiently injected into a seq2seq model by pre-training it to simulate structural transformations on synthetic data. Specifically, we inject an inductive bias towards Finite State Transducers (FSTs) into a Transformer by pre-training it to simulate FSTs given their descriptions. Our experiments show that our method imparts the desired inductive bias, resulting in improved systematic generalization and better few-shot learning for FST-like tasks. Our analysis shows that fine-tuned models accurately capture the state dynamics of the unseen underlying FSTs, suggesting that the simulation process is internalized by the fine-tuned model.

The role of hidden units in recurrent neural networks is typically seen as modeling memory, with research focusing on enhancing information retention through gating mechanisms. A less explored perspective views hidden units as active participants in the computation performed by the network, rather than passive memory stores. In this work, we revisit bi-linear operations, which involve multiplicative interactions between hidden units and input embeddings. We demonstrate theoretically and empirically that they constitute a natural inductive bias for representing the evolution of hidden states in state tracking tasks. These are the simplest type of task that require hidden units to actively contribute to the behavior of the network. We also show that bi-linear state updates form a natural hierarchy corresponding to state tracking tasks of increasing complexity, with popular linear recurrent networks such as Mamba residing at the lowest-complexity center of that hierarchy.

Instruction-tuned Large Language Models (It-LLMs) have been exhibiting outstanding abilities to reason around cognitive states, intentions, and reactions of all people involved, letting humans guide and comprehend day-to-day social interactions effectively. In fact, several multiple-choice questions (MCQ) benchmarks have been proposed to construct solid assessments of the models' abilities. However, earlier works are demonstrating the presence of inherent "order bias" in It-LLMs, posing challenges to the appropriate evaluation. In this paper, we investigate It-LLMs' resilience abilities towards a series of probing tests using four MCQ benchmarks. Introducing adversarial examples, we show a significant performance gap, mainly when varying the order of the choices, which reveals a selection bias and brings into discussion reasoning abilities. Following a correlation between first positions and model choices due to positional bias, we hypothesized the presence of structural heuristics in the decision-making process of the It-LLMs, strengthened by including significant examples in few-shot scenarios. Finally, by using the Chain-of-Thought (CoT) technique, we elicit the model to reason and mitigate the bias by obtaining more robust models.

In machine learning (ML), a widespread adage is that the area under the precision-recall curve (AUPRC) is a superior metric for model comparison to the area under the receiver operating characteristic (AUROC) for binary classification tasks with class imbalance. This paper challenges this notion through novel mathematical analysis, illustrating that AUROC and AUPRC can be concisely related in probabilistic terms. We demonstrate that AUPRC, contrary to popular belief, is not superior in cases of class imbalance and might even be a harmful metric, given its inclination to unduly favor model improvements in subpopulations with more frequent positive labels. This bias can inadvertently heighten algorithmic disparities. Prompted by these insights, a thorough review of existing ML literature was conducted, utilizing large language models to analyze over 1.5 million papers from arXiv. Our investigation focused on the prevalence and substantiation of the purported AUPRC superiority. The results expose a significant deficit in empirical backing and a trend of misattributions that have fuelled the widespread acceptance of AUPRC's supposed advantages. Our findings represent a dual contribution: a significant technical advancement in understanding metric behaviors and a stark warning about unchecked assumptions in the ML community. All experiments are accessible at https://github.com/mmcdermott/AUC_is_all_you_need.

Exposing meaningful and interpretable neural interactions is critical to understanding neural circuits. Inferred neural interactions from neural signals primarily reflect functional interactions. In a long experiment, subject animals may experience different stages defined by the experiment, stimuli, or behavioral states, and hence functional interactions can change over time. To model dynamically changing functional interactions, prior work employs state-switching generalized linear models with hidden Markov models (i.e., HMM-GLMs). However, we argue they lack biological plausibility, as functional interactions are shaped and confined by the underlying anatomical connectome. Here, we propose a novel prior-informed state-switching GLM. We introduce both a Gaussian prior and a one-hot prior over the GLM in each state. The priors are learnable. We will show that the learned prior should capture the state-constant interaction, shedding light on the underlying anatomical connectome and revealing more likely physical neuron interactions. The state-dependent interaction modeled by each GLM offers traceability to capture functional variations across multiple brain states. Our methods effectively recover true interaction structures in simulated data, achieve the highest predictive likelihood with real neural datasets, and render interaction structures and hidden states more interpretable when applied to real neural data.

What fundamental properties of reward functions enable efficient sparse-reward reinforcement learning? We address this question through the lens of low-rank structure in reward matrices, showing that such structure induces a sharp transition from exponential to polynomial sample complexity, the first result of this kind for sparse-reward RL. We introduce Policy-Aware Matrix Completion (PAMC), which connects matrix completion theory with reinforcement learning via a new analysis of policy-dependent sampling. Our framework provides: (i) impossibility results for general sparse reward observation, (ii) reward-free representation learning from dynamics, (iii) distribution-free confidence sets via conformal prediction, and (iv) robust completion guarantees that degrade gracefully when low-rank structure is only approximate. Empirically, we conduct a pre-registered evaluation across 100 systematically sampled domains, finding exploitable structure in over half. PAMC improves sample efficiency by factors between 1.6 and 2.1 compared to strong exploration, structured, and representation-learning baselines, while adding only about 20 percent computational overhead.These results establish structural reward learning as a promising new paradigm, with immediate implications for robotics, healthcare, and other safety-critical, sample-expensive applications.

We present a novel approach for generating minority samples that live on low-density regions of a data manifold. Our framework is built upon diffusion models, leveraging the principle of guided sampling that incorporates an arbitrary energy-based guidance during inference time. The key defining feature of our sampler lies in its self-contained nature, \ie, implementable solely with a pretrained model. This distinguishes our sampler from existing techniques that require expensive additional components (like external classifiers) for minority generation. Specifically, we first estimate the likelihood of features within an intermediate latent sample by evaluating a reconstruction loss w.r.t. its posterior mean. The generation then proceeds with the minimization of the estimated likelihood, thereby encouraging the emergence of minority features in the latent samples of subsequent timesteps. To further improve the performance of our sampler, we provide several time-scheduling techniques that properly manage the influence of guidance over inference steps. Experiments on benchmark real datasets demonstrate that our approach can greatly improve the capability of creating realistic low-likelihood minority instances over the existing techniques without the reliance on costly additional elements. Code is available at https://github.com/soobin-um/sg-minority.

With significant advancements in diffusion models, addressing the potential risks of dataset bias becomes increasingly important. Since generated outputs directly suffer from dataset bias, mitigating latent bias becomes a key factor in improving sample quality and proportion. This paper proposes time-dependent importance reweighting to mitigate the bias for the diffusion models. We demonstrate that the time-dependent density ratio becomes more precise than previous approaches, thereby minimizing error propagation in generative learning. While directly applying it to score-matching is intractable, we discover that using the time-dependent density ratio both for reweighting and score correction can lead to a tractable form of the objective function to regenerate the unbiased data density. Furthermore, we theoretically establish a connection with traditional score-matching, and we demonstrate its convergence to an unbiased distribution. The experimental evidence supports the usefulness of the proposed method, which outperforms baselines including time-independent importance reweighting on CIFAR-10, CIFAR-100, FFHQ, and CelebA with various bias settings. Our code is available at https://github.com/alsdudrla10/TIW-DSM.

Forecasting on sparse multivariate time series (MTS) aims to model the predictors of future values of time series given their incomplete past, which is important for many emerging applications. However, most existing methods process MTS's individually, and do not leverage the dynamic distributions underlying the MTS's, leading to sub-optimal results when the sparsity is high. To address this challenge, we propose a novel generative model, which tracks the transition of latent clusters, instead of isolated feature representations, to achieve robust modeling. It is characterized by a newly designed dynamic Gaussian mixture distribution, which captures the dynamics of clustering structures, and is used for emitting timeseries. The generative model is parameterized by neural networks. A structured inference network is also designed for enabling inductive analysis. A gating mechanism is further introduced to dynamically tune the Gaussian mixture distributions. Extensive experimental results on a variety of real-life datasets demonstrate the effectiveness of our method.

Prompted models have demonstrated impressive few-shot learning abilities. Repeated interactions at test-time with a single model, or the composition of multiple models together, further expands capabilities. These compositions are probabilistic models, and may be expressed in the language of graphical models with random variables whose values are complex data types such as strings. Cases with control flow and dynamic structure require techniques from probabilistic programming, which allow implementing disparate model structures and inference strategies in a unified language. We formalize several existing techniques from this perspective, including scratchpads / chain of thought, verifiers, STaR, selection-inference, and tool use. We refer to the resulting programs as language model cascades.

Several works have proposed Simplicity Bias (SB)---the tendency of standard training procedures such as Stochastic Gradient Descent (SGD) to find simple models---to justify why neural networks generalize well [Arpit et al. 2017, Nakkiran et al. 2019, Soudry et al. 2018]. However, the precise notion of simplicity remains vague. Furthermore, previous settings that use SB to theoretically justify why neural networks generalize well do not simultaneously capture the non-robustness of neural networks---a widely observed phenomenon in practice [Goodfellow et al. 2014, Jo and Bengio 2017]. We attempt to reconcile SB and the superior standard generalization of neural networks with the non-robustness observed in practice by designing datasets that (a) incorporate a precise notion of simplicity, (b) comprise multiple predictive features with varying levels of simplicity, and (c) capture the non-robustness of neural networks trained on real data. Through theory and empirics on these datasets, we make four observations: (i) SB of SGD and variants can be extreme: neural networks can exclusively rely on the simplest feature and remain invariant to all predictive complex features. (ii) The extreme aspect of SB could explain why seemingly benign distribution shifts and small adversarial perturbations significantly degrade model performance. (iii) Contrary to conventional wisdom, SB can also hurt generalization on the same data distribution, as SB persists even when the simplest feature has less predictive power than the more complex features. (iv) Common approaches to improve generalization and robustness---ensembles and adversarial training---can fail in mitigating SB and its pitfalls. Given the role of SB in training neural networks, we hope that the proposed datasets and methods serve as an effective testbed to evaluate novel algorithmic approaches aimed at avoiding the pitfalls of SB.

Dirichlet Process mixture models (DPMM) in combination with Gaussian kernels have been an important modeling tool for numerous data domains arising from biological, physical, and social sciences. However, this versatility in applications does not extend to strong theoretical guarantees for the underlying parameter estimates, for which only a logarithmic rate is achieved. In this work, we (re)introduce and investigate a metric, named Orlicz-Wasserstein distance, in the study of the Bayesian contraction behavior for the parameters. We show that despite the overall slow convergence guarantees for all the parameters, posterior contraction for parameters happens at almost polynomial rates in outlier regions of the parameter space. Our theoretical results provide new insight in understanding the convergence behavior of parameters arising from various settings of hierarchical Bayesian nonparametric models. In addition, we provide an algorithm to compute the metric by leveraging Sinkhorn divergences and validate our findings through a simulation study.

Position bias has proven to be a prevalent issue of modern language models (LMs), where the models prioritize content based on its position within the given context. This bias often leads to unexpected model failures and hurts performance, robustness, and reliability across various applications. Our mechanistic analysis attributes the position bias to two components employed in nearly all state-of-the-art LMs: causal attention and relative positional encodings. Specifically, we find that causal attention generally causes models to favor distant content, while relative positional encodings like RoPE prefer nearby ones based on the analysis of retrieval-augmented question answering (QA). Further, our empirical study on object detection reveals that position bias is also present in vision-language models (VLMs). Based on the above analyses, we propose to ELIMINATE position bias caused by different input segment orders (e.g., options in LM-as-a-judge, retrieved documents in QA) in a TRAINING-FREE ZERO-SHOT manner. Our method changes the causal attention to bidirectional attention between segments and utilizes model attention values to decide the relative orders of segments instead of using the order provided in input prompts, therefore enabling Position-INvariant inferencE (PINE) at the segment level. By eliminating position bias, models achieve better performance and reliability in downstream tasks where position bias widely exists, such as LM-as-a-judge and retrieval-augmented QA. Notably, PINE is especially useful when adapting LMs for evaluating reasoning pairs: it consistently provides 8 to 10 percentage points performance gains in most cases, and makes Llama-3-70B-Instruct perform even better than GPT-4-0125-preview on the RewardBench reasoning subset.

Causal effects are usually studied in terms of the means of counterfactual distributions, which may be insufficient in many scenarios. Given a class of densities known up to normalizing constants, we propose to model counterfactual distributions by minimizing kernel Stein discrepancies in a doubly robust manner. This enables the estimation of counterfactuals over large classes of distributions while exploiting the desired double robustness. We present a theoretical analysis of the proposed estimator, providing sufficient conditions for consistency and asymptotic normality, as well as an examination of its empirical performance.

In this article, we study the consistency of the template estimation with the Fr\'echet mean in quotient spaces. The Fr\'echet mean in quotient spaces is often used when the observations are deformed or transformed by a group action. We show that in most cases this estimator is actually inconsistent. We exhibit a sufficient condition for this inconsistency, which amounts to the folding of the distribution of the noisy template when it is projected to the quotient space. This condition appears to be fulfilled as soon as the support of the noise is large enough. To quantify this inconsistency we provide lower and upper bounds of the bias as a function of the variability (the noise level). This shows that the consistency bias cannot be neglected when the variability increases.

The Distributionally Robust Markov Decision Process (DRMDP) is a popular framework for addressing dynamics shift in reinforcement learning by learning policies robust to the worst-case transition dynamics within a constrained set. However, solving its dual optimization oracle poses significant challenges, limiting theoretical analysis and computational efficiency. The recently proposed Robust Regularized Markov Decision Process (RRMDP) replaces the uncertainty set constraint with a regularization term on the value function, offering improved scalability and theoretical insights. Yet, existing RRMDP methods rely on unstructured regularization, often leading to overly conservative policies by considering transitions that are unrealistic. To address these issues, we propose a novel framework, the d-rectangular linear robust regularized Markov decision process (d-RRMDP), which introduces a linear latent structure into both transition kernels and regularization. For the offline RL setting, where an agent learns robust policies from a pre-collected dataset in the nominal environment, we develop a family of algorithms, Robust Regularized Pessimistic Value Iteration (R2PVI), employing linear function approximation and f-divergence based regularization terms on transition kernels. We provide instance-dependent upper bounds on the suboptimality gap of R2PVI policies, showing these bounds depend on how well the dataset covers state-action spaces visited by the optimal robust policy under robustly admissible transitions. This term is further shown to be fundamental to d-RRMDPs via information-theoretic lower bounds. Finally, numerical experiments validate that R2PVI learns robust policies and is computationally more efficient than methods for constrained DRMDPs.

Discrete diffusion has recently emerged as a promising paradigm in discrete data modeling. However, existing methods typically rely on a fixed rate transition matrix during training, which not only limits the expressiveness of latent representations, a fundamental strength of variational methods, but also constrains the overall design space. To address these limitations, we propose Discrete Markov Bridge, a novel framework specifically designed for discrete representation learning. Our approach is built upon two key components: Matrix Learning and Score Learning. We conduct a rigorous theoretical analysis, establishing formal performance guarantees for Matrix Learning and proving the convergence of the overall framework. Furthermore, we analyze the space complexity of our method, addressing practical constraints identified in prior studies. Extensive empirical evaluations validate the effectiveness of the proposed Discrete Markov Bridge, which achieves an Evidence Lower Bound (ELBO) of 1.38 on the Text8 dataset, outperforming established baselines. Moreover, the proposed model demonstrates competitive performance on the CIFAR-10 dataset, achieving results comparable to those obtained by image-specific generation approaches.

Recently, diffusion probabilistic models (DPMs) have achieved promising results in diverse generative tasks. A typical DPM framework includes a forward process that gradually diffuses the data distribution and a reverse process that recovers the data distribution from time-dependent data scores. In this work, we observe that the stochastic reverse process of data scores is a martingale, from which concentration bounds and the optional stopping theorem for data scores can be derived. Then, we discover a simple way for calibrating an arbitrary pretrained DPM, with which the score matching loss can be reduced and the lower bounds of model likelihood can consequently be increased. We provide general calibration guidelines under various model parametrizations. Our calibration method is performed only once and the resulting models can be used repeatedly for sampling. We conduct experiments on multiple datasets to empirically validate our proposal. Our code is at https://github.com/thudzj/Calibrated-DPMs.

In real-world scenarios, the application of reinforcement learning is significantly challenged by complex non-stationarity. Most existing methods attempt to model changes in the environment explicitly, often requiring impractical prior knowledge of environments. In this paper, we propose a new perspective, positing that non-stationarity can propagate and accumulate through complex causal relationships during state transitions, thereby compounding its sophistication and affecting policy learning. We believe that this challenge can be more effectively addressed by implicitly tracing the causal origin of non-stationarity. To this end, we introduce the Causal-Origin REPresentation (COREP) algorithm. COREP primarily employs a guided updating mechanism to learn a stable graph representation for the state, termed as causal-origin representation. By leveraging this representation, the learned policy exhibits impressive resilience to non-stationarity. We supplement our approach with a theoretical analysis grounded in the causal interpretation for non-stationary reinforcement learning, advocating for the validity of the causal-origin representation. Experimental results further demonstrate the superior performance of COREP over existing methods in tackling non-stationarity problems.

Moment restrictions and their conditional counterparts emerge in many areas of machine learning and statistics ranging from causal inference to reinforcement learning. Estimators for these tasks, generally called methods of moments, include the prominent generalized method of moments (GMM) which has recently gained attention in causal inference. GMM is a special case of the broader family of empirical likelihood estimators which are based on approximating a population distribution by means of minimizing a varphi-divergence to an empirical distribution. However, the use of varphi-divergences effectively limits the candidate distributions to reweightings of the data samples. We lift this long-standing limitation and provide a method of moments that goes beyond data reweighting. This is achieved by defining an empirical likelihood estimator based on maximum mean discrepancy which we term the kernel method of moments (KMM). We provide a variant of our estimator for conditional moment restrictions and show that it is asymptotically first-order optimal for such problems. Finally, we show that our method achieves competitive performance on several conditional moment restriction tasks.

Diffusion models have demonstrated impressive generative capabilities, but their exposure bias problem, described as the input mismatch between training and sampling, lacks in-depth exploration. In this paper, we systematically investigate the exposure bias problem in diffusion models by first analytically modelling the sampling distribution, based on which we then attribute the prediction error at each sampling step as the root cause of the exposure bias issue. Furthermore, we discuss potential solutions to this issue and propose an intuitive metric for it. Along with the elucidation of exposure bias, we propose a simple, yet effective, training-free method called Epsilon Scaling to alleviate the exposure bias. We show that Epsilon Scaling explicitly moves the sampling trajectory closer to the vector field learned in the training phase by scaling down the network output (Epsilon), mitigating the input mismatch between training and sampling. Experiments on various diffusion frameworks (ADM, DDPM/DDIM, EDM, LDM), unconditional and conditional settings, and deterministic vs. stochastic sampling verify the effectiveness of our method. Remarkably, our ADM-ES, as a SOTA stochastic sampler, obtains 2.17 FID on CIFAR-10 under 100-step unconditional generation. The code is available at https://github.com/forever208/ADM-ES and https://github.com/forever208/EDM-ES.

We consider the problem of preference based reinforcement learning (PbRL), where, unlike traditional reinforcement learning, an agent receives feedback only in terms of a 1 bit (0/1) preference over a trajectory pair instead of absolute rewards for them. The success of the traditional RL framework crucially relies on the underlying agent-reward model, which, however, depends on how accurately a system designer can express an appropriate reward function and often a non-trivial task. The main novelty of our framework is the ability to learn from preference-based trajectory feedback that eliminates the need to hand-craft numeric reward models. This paper sets up a formal framework for the PbRL problem with non-markovian rewards, where the trajectory preferences are encoded by a generalized linear model of dimension d. Assuming the transition model is known, we then propose an algorithm with almost optimal regret guarantee of mathcal{O}left( SH d log (T / delta) T right). We further, extend the above algorithm to the case of unknown transition dynamics, and provide an algorithm with near optimal regret guarantee mathcal{O}((d + H^2 + |S|)dT +|mathcal{S||A|TH} ). To the best of our knowledge, our work is one of the first to give tight regret guarantees for preference based RL problems with trajectory preferences.

Stochastic gradient MCMC methods, such as stochastic gradient Langevin dynamics (SGLD), employ fast but noisy gradient estimates to enable large-scale posterior sampling. Although we can easily extend SGLD to distributed settings, it suffers from two issues when applied to federated non-IID data. First, the variance of these estimates increases significantly. Second, delaying communication causes the Markov chains to diverge from the true posterior even for very simple models. To alleviate both these problems, we propose conducive gradients, a simple mechanism that combines local likelihood approximations to correct gradient updates. Notably, conducive gradients are easy to compute, and since we only calculate the approximations once, they incur negligible overhead. We apply conducive gradients to distributed stochastic gradient Langevin dynamics (DSGLD) and call the resulting method federated stochastic gradient Langevin dynamics (FSGLD). We demonstrate that our approach can handle delayed communication rounds, converging to the target posterior in cases where DSGLD fails. We also show that FSGLD outperforms DSGLD for non-IID federated data with experiments on metric learning and neural networks.

Understanding memorisation in language models has practical and societal implications, e.g., studying models' training dynamics or preventing copyright infringements. Prior work defines memorisation as the causal effect of training with an instance on the model's ability to predict that instance. This definition relies on a counterfactual: the ability to observe what would have happened had the model not seen that instance. Existing methods struggle to provide computationally efficient and accurate estimates of this counterfactual. Further, they often estimate memorisation for a model architecture rather than for a specific model instance. This paper fills an important gap in the literature, proposing a new, principled, and efficient method to estimate memorisation based on the difference-in-differences design from econometrics. Using this method, we characterise a model's memorisation profile--its memorisation trends across training--by only observing its behaviour on a small set of instances throughout training. In experiments with the Pythia model suite, we find that memorisation (i) is stronger and more persistent in larger models, (ii) is determined by data order and learning rate, and (iii) has stable trends across model sizes, thus making memorisation in larger models predictable from smaller ones.

Diffusion models have recently been increasingly applied to temporal data such as video, fluid mechanics simulations, or climate data. These methods generally treat subsequent frames equally regarding the amount of noise in the diffusion process. This paper explores Rolling Diffusion: a new approach that uses a sliding window denoising process. It ensures that the diffusion process progressively corrupts through time by assigning more noise to frames that appear later in a sequence, reflecting greater uncertainty about the future as the generation process unfolds. Empirically, we show that when the temporal dynamics are complex, Rolling Diffusion is superior to standard diffusion. In particular, this result is demonstrated in a video prediction task using the Kinetics-600 video dataset and in a chaotic fluid dynamics forecasting experiment.

In this work we present a new method for the estimation of Mutual Information (MI) between random variables. Our approach is based on an original interpretation of the Girsanov theorem, which allows us to use score-based diffusion models to estimate the Kullback Leibler divergence between two densities as a difference between their score functions. As a by-product, our method also enables the estimation of the entropy of random variables. Armed with such building blocks, we present a general recipe to measure MI, which unfolds in two directions: one uses conditional diffusion process, whereas the other uses joint diffusion processes that allow simultaneous modelling of two random variables. Our results, which derive from a thorough experimental protocol over all the variants of our approach, indicate that our method is more accurate than the main alternatives from the literature, especially for challenging distributions. Furthermore, our methods pass MI self-consistency tests, including data processing and additivity under independence, which instead are a pain-point of existing methods.

The majority of online display ads are served through real-time bidding (RTB) --- each ad display impression is auctioned off in real-time when it is just being generated from a user visit. To place an ad automatically and optimally, it is critical for advertisers to devise a learning algorithm to cleverly bid an ad impression in real-time. Most previous works consider the bid decision as a static optimization problem of either treating the value of each impression independently or setting a bid price to each segment of ad volume. However, the bidding for a given ad campaign would repeatedly happen during its life span before the budget runs out. As such, each bid is strategically correlated by the constrained budget and the overall effectiveness of the campaign (e.g., the rewards from generated clicks), which is only observed after the campaign has completed. Thus, it is of great interest to devise an optimal bidding strategy sequentially so that the campaign budget can be dynamically allocated across all the available impressions on the basis of both the immediate and future rewards. In this paper, we formulate the bid decision process as a reinforcement learning problem, where the state space is represented by the auction information and the campaign's real-time parameters, while an action is the bid price to set. By modeling the state transition via auction competition, we build a Markov Decision Process framework for learning the optimal bidding policy to optimize the advertising performance in the dynamic real-time bidding environment. Furthermore, the scalability problem from the large real-world auction volume and campaign budget is well handled by state value approximation using neural networks.

Representation learning is all about discovering the hidden modular attributes that generate the data faithfully. We explore the potential of Denoising Diffusion Probabilistic Model (DM) in unsupervised learning of the modular attributes. We build a theoretical framework that connects the diffusion time-steps and the hidden attributes, which serves as an effective inductive bias for unsupervised learning. Specifically, the forward diffusion process incrementally adds Gaussian noise to samples at each time-step, which essentially collapses different samples into similar ones by losing attributes, e.g., fine-grained attributes such as texture are lost with less noise added (i.e., early time-steps), while coarse-grained ones such as shape are lost by adding more noise (i.e., late time-steps). To disentangle the modular attributes, at each time-step t, we learn a t-specific feature to compensate for the newly lost attribute, and the set of all 1,...,t-specific features, corresponding to the cumulative set of lost attributes, are trained to make up for the reconstruction error of a pre-trained DM at time-step t. On CelebA, FFHQ, and Bedroom datasets, the learned feature significantly improves attribute classification and enables faithful counterfactual generation, e.g., interpolating only one specified attribute between two images, validating the disentanglement quality. Codes are in https://github.com/yue-zhongqi/diti.

We present a novel variational framework for performing inference in (neural) stochastic differential equations (SDEs) driven by Markov-approximate fractional Brownian motion (fBM). SDEs offer a versatile tool for modeling real-world continuous-time dynamic systems with inherent noise and randomness. Combining SDEs with the powerful inference capabilities of variational methods, enables the learning of representative function distributions through stochastic gradient descent. However, conventional SDEs typically assume the underlying noise to follow a Brownian motion (BM), which hinders their ability to capture long-term dependencies. In contrast, fractional Brownian motion (fBM) extends BM to encompass non-Markovian dynamics, but existing methods for inferring fBM parameters are either computationally demanding or statistically inefficient. In this paper, building upon the Markov approximation of fBM, we derive the evidence lower bound essential for efficient variational inference of posterior path measures, drawing from the well-established field of stochastic analysis. Additionally, we provide a closed-form expression to determine optimal approximation coefficients. Furthermore, we propose the use of neural networks to learn the drift, diffusion and control terms within our variational posterior, leading to the variational training of neural-SDEs. In this framework, we also optimize the Hurst index, governing the nature of our fractional noise. Beyond validation on synthetic data, we contribute a novel architecture for variational latent video prediction,-an approach that, to the best of our knowledge, enables the first variational neural-SDE application to video perception.

Temporal Point Processes (TPP) are probabilistic generative frameworks. They model discrete event sequences localized in continuous time. Generally, real-life events reveal descriptive information, known as marks. Marked TPPs model time and marks of the event together for practical relevance. Conditioned on past events, marked TPPs aim to learn the joint distribution of the time and the mark of the next event. For simplicity, conditionally independent TPP models assume time and marks are independent given event history. They factorize the conditional joint distribution of time and mark into the product of individual conditional distributions. This structural limitation in the design of TPP models hurt the predictive performance on entangled time and mark interactions. In this work, we model the conditional inter-dependence of time and mark to overcome the limitations of conditionally independent models. We construct a multivariate TPP conditioning the time distribution on the current event mark in addition to past events. Besides the conventional intensity-based models for conditional joint distribution, we also draw on flexible intensity-free TPP models from the literature. The proposed TPP models outperform conditionally independent and dependent models in standard prediction tasks. Our experimentation on various datasets with multiple evaluation metrics highlights the merit of the proposed approach.

Large language models (LLMs) are increasingly applied to clinical decision-making. However, their potential to exhibit bias poses significant risks to clinical equity. Currently, there is a lack of benchmarks that systematically evaluate such clinical bias in LLMs. While in downstream tasks, some biases of LLMs can be avoided such as by instructing the model to answer "I'm not sure...", the internal bias hidden within the model still lacks deep studies. We introduce CLIMB (shorthand for A Benchmark of Clinical Bias in Large Language Models), a pioneering comprehensive benchmark to evaluate both intrinsic (within LLMs) and extrinsic (on downstream tasks) bias in LLMs for clinical decision tasks. Notably, for intrinsic bias, we introduce a novel metric, AssocMAD, to assess the disparities of LLMs across multiple demographic groups. Additionally, we leverage counterfactual intervention to evaluate extrinsic bias in a task of clinical diagnosis prediction. Our experiments across popular and medically adapted LLMs, particularly from the Mistral and LLaMA families, unveil prevalent behaviors with both intrinsic and extrinsic bias. This work underscores the critical need to mitigate clinical bias and sets a new standard for future evaluations of LLMs' clinical bias.

One of the most pressing challenges in the digital media landscape is understanding the impact of biases on the news sources that people rely on for information. Biased news can have significant and far-reaching consequences, influencing our perspectives and shaping the decisions we make, potentially endangering the public and individual well-being. With the advent of the Internet and social media, discussions have moved online, making it easier to disseminate both accurate and inaccurate information. To combat mis- and dis-information, many have begun to evaluate the reliability of news sources, but these assessments often only examine the validity of the news (narrative bias) and neglect other types of biases, such as the deliberate selection of events to favor certain perspectives (selection bias). This paper aims to investigate these biases in various news sources and their correlation with third-party evaluations of reliability, engagement, and online audiences. Using machine learning to classify content, we build a six-year dataset on the Italian vaccine debate and adopt a Bayesian latent space model to identify narrative and selection biases. Our results show that the source classification provided by third-party organizations closely follows the narrative bias dimension, while it is much less accurate in identifying the selection bias. Moreover, we found a nonlinear relationship between biases and engagement, with higher engagement for extreme positions. Lastly, analysis of news consumption on Twitter reveals common audiences among news outlets with similar ideological positions.

Reinforcement Learning with Verifiable Rewards (RLVR) for large language models (LLMs) has achieved remarkable progress in enhancing LLMs' reasoning capabilities on tasks with clear correctness criteria, such as mathematical reasoning tasks. Several training metrics, such as entropy or response length, have been observed to correlate with different reasoning behaviors in reinforcement learning. Prior approaches incorporate such priors through reward or advantage shaping, which often relies on hand-crafted penalties and preferences (e.g., higher-is-better or lower-is-better). However, without careful hyperparameter tuning, these directional priors can be overly biased and may lead to failure. To this end, we introduce Conditional advANtage estimatiON (CANON), amplifying the impact of the target metric without presuming its direction. Specifically, CANON regroups the sampled responses into two groups based on the higher or lower value of a target metric, measures which metric trend contributes to better performance through inter-group comparison, and identifies the better response within the same group. In summary, CANON based on entropy consistently outperforms prior methods across three LLMs on both math reasoning and high-complexity logic tasks. When applied to response length, CANON further improves token efficiency, yielding a more favorable Pareto frontier in the performance-cost trade-off.

Semi-supervised learning (SSL) tackles the label missing problem by enabling the effective usage of unlabeled data. While existing SSL methods focus on the traditional setting, a practical and challenging scenario called label Missing Not At Random (MNAR) is usually ignored. In MNAR, the labeled and unlabeled data fall into different class distributions resulting in biased label imputation, which deteriorates the performance of SSL models. In this work, class transition tracking based Pseudo-Rectifying Guidance (PRG) is devised for MNAR. We explore the class-level guidance information obtained by the Markov random walk, which is modeled on a dynamically created graph built over the class tracking matrix. PRG unifies the historical information of class distribution and class transitions caused by the pseudo-rectifying procedure to maintain the model's unbiased enthusiasm towards assigning pseudo-labels to all classes, so as the quality of pseudo-labels on both popular classes and rare classes in MNAR could be improved. Finally, we show the superior performance of PRG across a variety of MNAR scenarios, outperforming the latest SSL approaches combining bias removal solutions by a large margin. Code and model weights are available at https://github.com/NJUyued/PRG4SSL-MNAR.

Enhancing the intelligibility and interpretability of machine learning is a crucial task in responding to the demand for Explicability as an AI principle, and in promoting the better social implementation of AI. The aim of our research is to contribute to this improvement by reformulating machine learning models through the lens of category theory, thereby developing a semantic framework for structuring and understanding AI systems. Our categorical modeling in this paper clarifies and formalizes the structural interplay between residuals and parameters in supervised learning. The present paper focuses on the multiple linear regression model, which represents the most basic form of supervised learning. By defining two concrete categories corresponding to parameters and data, along with an adjoint pair of functors between them, we introduce our categorical formulation of supervised learning. We show that the essential structure of this framework is captured by what we call the Gauss-Markov Adjunction. Within this setting, the dual flow of information can be explicitly described as a correspondence between variations in parameters and residuals. The ordinary least squares estimator for the parameters and the minimum residual are related via the preservation of limits by the right adjoint functor. Furthermore, we position this formulation as an instance of extended denotational semantics for supervised learning, and propose applying a semantic perspective developed in theoretical computer science as a formal foundation for Explicability in AI.

Cascades are a classical strategy to enable inference cost to vary adaptively across samples, wherein a sequence of classifiers are invoked in turn. A deferral rule determines whether to invoke the next classifier in the sequence, or to terminate prediction. One simple deferral rule employs the confidence of the current classifier, e.g., based on the maximum predicted softmax probability. Despite being oblivious to the structure of the cascade -- e.g., not modelling the errors of downstream models -- such confidence-based deferral often works remarkably well in practice. In this paper, we seek to better understand the conditions under which confidence-based deferral may fail, and when alternate deferral strategies can perform better. We first present a theoretical characterisation of the optimal deferral rule, which precisely characterises settings under which confidence-based deferral may suffer. We then study post-hoc deferral mechanisms, and demonstrate they can significantly improve upon confidence-based deferral in settings where (i) downstream models are specialists that only work well on a subset of inputs, (ii) samples are subject to label noise, and (iii) there is distribution shift between the train and test set.

Datasets scraped from the internet have been critical to the successes of large-scale machine learning. Yet, this very success puts the utility of future internet-derived datasets at potential risk, as model outputs begin to replace human annotations as a source of supervision. In this work, we first formalize a system where interactions with one model are recorded as history and scraped as training data in the future. We then analyze its stability over time by tracking changes to a test-time bias statistic (e.g. gender bias of model predictions). We find that the degree of bias amplification is closely linked to whether the model's outputs behave like samples from the training distribution, a behavior which we characterize and define as consistent calibration. Experiments in three conditional prediction scenarios - image classification, visual role-labeling, and language generation - demonstrate that models that exhibit a sampling-like behavior are more calibrated and thus more stable. Based on this insight, we propose an intervention to help calibrate and stabilize unstable feedback systems. Code is available at https://github.com/rtaori/data_feedback.

Bayesian models of cognition have gained considerable traction in computational neuroscience and psychiatry. Their scopes are now expected to expand rapidly to artificial intelligence, providing general inference frameworks to support embodied, adaptable, and energy-efficient autonomous agents. A central theory in this domain is predictive coding, which posits that learning and behaviour are driven by hierarchical probabilistic inferences about the causes of sensory inputs. Biological realism constrains these networks to rely on simple local computations in the form of precision-weighted predictions and prediction errors. This can make this framework highly efficient, but its implementation comes with unique challenges on the software development side. Embedding such models in standard neural network libraries often becomes limiting, as these libraries' compilation and differentiation backends can force a conceptual separation between optimization algorithms and the systems being optimized. This critically departs from other biological principles such as self-monitoring, self-organisation, cellular growth and functional plasticity. In this paper, we introduce pyhgf: a Python package backed by JAX and Rust for creating, manipulating and sampling dynamic networks for predictive coding. We improve over other frameworks by enclosing the network components as transparent, modular and malleable variables in the message-passing steps. The resulting graphs can implement arbitrary computational complexities as beliefs propagation. But the transparency of core variables can also translate into inference processes that leverage self-organisation principles, and express structure learning, meta-learning or causal discovery as the consequence of network structural adaptation to surprising inputs. The code, tutorials and documentation are hosted at: https://github.com/ilabcode/pyhgf.

We study the variance of stochastic policy gradients (SPGs) with many action samples per state. We derive a many-actions optimality condition, which determines when many-actions SPG yields lower variance as compared to a single-action agent with proportionally extended trajectory. We propose Model-Based Many-Actions (MBMA), an approach leveraging dynamics models for many-actions sampling in the context of SPG. MBMA addresses issues associated with existing implementations of many-actions SPG and yields lower bias and comparable variance to SPG estimated from states in model-simulated rollouts. We find that MBMA bias and variance structure matches that predicted by theory. As a result, MBMA achieves improved sample efficiency and higher returns on a range of continuous action environments as compared to model-free, many-actions, and model-based on-policy SPG baselines.

Generative foundation models are susceptible to implicit biases that can arise from extensive unsupervised training data. Such biases can produce suboptimal samples, skewed outcomes, and unfairness, with potentially significant repercussions. Consequently, aligning these models with human ethics and preferences is an essential step toward ensuring their responsible and effective deployment in real-world applications. Prior research has primarily employed Reinforcement Learning from Human Feedback (RLHF) as a means of addressing this problem, wherein generative models are fine-tuned using RL algorithms guided by a human-feedback-informed reward model. However, the inefficiencies and instabilities associated with RL algorithms frequently present substantial obstacles to the successful alignment of generative models, necessitating the development of a more robust and streamlined approach. To this end, we introduce a new framework, Reward rAnked FineTuning (RAFT), designed to align generative models more effectively. Utilizing a reward model and a sufficient number of samples, our approach selects the high-quality samples, discarding those that exhibit undesired behavior, and subsequently assembles a streaming dataset. This dataset serves as the basis for aligning the generative model and can be employed under both offline and online settings. Notably, the sample generation process within RAFT is gradient-free, rendering it compatible with black-box generators. Through extensive experiments, we demonstrate that our proposed algorithm exhibits strong performance in the context of both large language models and diffusion models.

State-of-the-art natural language processing (NLP) models often learn to model dataset biases and surface form correlations instead of features that target the intended underlying task. Previous work has demonstrated effective methods to circumvent these issues when knowledge of the bias is available. We consider cases where the bias issues may not be explicitly identified, and show a method for training models that learn to ignore these problematic correlations. Our approach relies on the observation that models with limited capacity primarily learn to exploit biases in the dataset. We can leverage the errors of such limited capacity models to train a more robust model in a product of experts, thus bypassing the need to hand-craft a biased model. We show the effectiveness of this method to retain improvements in out-of-distribution settings even if no particular bias is targeted by the biased model.

In this paper, we propose feedback designs for manipulating a quantum state to a target state by performing sequential measurements. In light of Belavkin's quantum feedback control theory, for a given set of (projective or non-projective) measurements and a given time horizon, we show that finding the measurement selection policy that maximizes the probability of successful state manipulation is an optimal control problem for a controlled Markovian process. The optimal policy is Markovian and can be solved by dynamical programming. Numerical examples indicate that making use of feedback information significantly improves the success probability compared to classical scheme without taking feedback. We also consider other objective functionals including maximizing the expected fidelity to the target state as well as minimizing the expected arrival time. The connections and differences among these objectives are also discussed.

We provide an optimization-based framework to perform counterfactual analysis in a dynamic model with hidden states. Our framework is grounded in the ``abduction, action, and prediction'' approach to answer counterfactual queries and handles two key challenges where (1) the states are hidden and (2) the model is dynamic. Recognizing the lack of knowledge on the underlying causal mechanism and the possibility of infinitely many such mechanisms, we optimize over this space and compute upper and lower bounds on the counterfactual quantity of interest. Our work brings together ideas from causality, state-space models, simulation, and optimization, and we apply it on a breast cancer case study. To the best of our knowledge, we are the first to compute lower and upper bounds on a counterfactual query in a dynamic latent-state model.

Large Language Models (LLMs) have recently emerged as an effective tool to assist individuals in writing various types of content, including professional documents such as recommendation letters. Though bringing convenience, this application also introduces unprecedented fairness concerns. Model-generated reference letters might be directly used by users in professional scenarios. If underlying biases exist in these model-constructed letters, using them without scrutinization could lead to direct societal harms, such as sabotaging application success rates for female applicants. In light of this pressing issue, it is imminent and necessary to comprehensively study fairness issues and associated harms in this real-world use case. In this paper, we critically examine gender biases in LLM-generated reference letters. Drawing inspiration from social science findings, we design evaluation methods to manifest biases through 2 dimensions: (1) biases in language style and (2) biases in lexical content. We further investigate the extent of bias propagation by analyzing the hallucination bias of models, a term that we define to be bias exacerbation in model-hallucinated contents. Through benchmarking evaluation on 2 popular LLMs- ChatGPT and Alpaca, we reveal significant gender biases in LLM-generated recommendation letters. Our findings not only warn against using LLMs for this application without scrutinization, but also illuminate the importance of thoroughly studying hidden biases and harms in LLM-generated professional documents.

The recent proliferation of research into transformer based natural language processing has led to a number of studies which attempt to detect the presence of human-like cognitive behavior in the models. We contend that, as is true of human psychology, the investigation of cognitive behavior in language models must be conducted in an appropriate population of an appropriate size for the results to be meaningful. We leverage work in uncertainty estimation in a novel approach to efficiently construct experimental populations. The resultant tool, PopulationLM, has been made open source. We provide theoretical grounding in the uncertainty estimation literature and motivation from current cognitive work regarding language models. We discuss the methodological lessons from other scientific communities and attempt to demonstrate their application to two artificial population studies. Through population based experimentation we find that language models exhibit behavior consistent with typicality effects among categories highly represented in training. However, we find that language models don't tend to exhibit structural priming effects. Generally, our results show that single models tend to over estimate the presence of cognitive behaviors in neural models.

We introduce a new generative model where samples are produced via Langevin dynamics using gradients of the data distribution estimated with score matching. Because gradients can be ill-defined and hard to estimate when the data resides on low-dimensional manifolds, we perturb the data with different levels of Gaussian noise, and jointly estimate the corresponding scores, i.e., the vector fields of gradients of the perturbed data distribution for all noise levels. For sampling, we propose an annealed Langevin dynamics where we use gradients corresponding to gradually decreasing noise levels as the sampling process gets closer to the data manifold. Our framework allows flexible model architectures, requires no sampling during training or the use of adversarial methods, and provides a learning objective that can be used for principled model comparisons. Our models produce samples comparable to GANs on MNIST, CelebA and CIFAR-10 datasets, achieving a new state-of-the-art inception score of 8.87 on CIFAR-10. Additionally, we demonstrate that our models learn effective representations via image inpainting experiments.

Deep neural networks often learn unintended bias during training, which might have harmful effects when deployed in real-world settings. This work surveys 214 papers related to sociodemographic bias in natural language processing (NLP). In this study, we aim to provide a more comprehensive understanding of the similarities and differences among approaches to sociodemographic bias in NLP. To better understand the distinction between bias and real-world harm, we turn to ideas from psychology and behavioral economics to propose a definition for sociodemographic bias. We identify three main categories of NLP bias research: types of bias, quantifying bias, and debiasing techniques. We highlight the current trends in quantifying bias and debiasing techniques, offering insights into their strengths and weaknesses. We conclude that current approaches on quantifying bias face reliability issues, that many of the bias metrics do not relate to real-world bias, and that debiasing techniques need to focus more on training methods. Finally, we provide recommendations for future work.

Recency bias in a sequential recommendation system refers to the overly high emphasis placed on recent items within a user session. This bias can diminish the serendipity of recommendations and hinder the system's ability to capture users' long-term interests, leading to user disengagement. We propose a simple yet effective novel metric specifically designed to quantify recency bias. Our findings also demonstrate that high recency bias measured in our proposed metric adversely impacts recommendation performance too, and mitigating it results in improved recommendation performances across all models evaluated in our experiments, thus highlighting the importance of measuring recency bias.

Pretrained language models have achieved state-of-the-art performance when adapted to a downstream NLP task. However, theoretical analysis of these models is scarce and challenging since the pretraining and downstream tasks can be very different. We propose an analysis framework that links the pretraining and downstream tasks with an underlying latent variable generative model of text -- the downstream classifier must recover a function of the posterior distribution over the latent variables. We analyze head tuning (learning a classifier on top of the frozen pretrained model) and prompt tuning in this setting. The generative model in our analysis is either a Hidden Markov Model (HMM) or an HMM augmented with a latent memory component, motivated by long-term dependencies in natural language. We show that 1) under certain non-degeneracy conditions on the HMM, simple classification heads can solve the downstream task, 2) prompt tuning obtains downstream guarantees with weaker non-degeneracy conditions, and 3) our recovery guarantees for the memory-augmented HMM are stronger than for the vanilla HMM because task-relevant information is easier to recover from the long-term memory. Experiments on synthetically generated data from HMMs back our theoretical findings.

Large language models (LLMs) have demonstrated remarkable capabilities in numerous real-world applications. While the vast majority of research conducted from an experimental perspective is progressing rapidly, it demands substantial computational power, data, and other resources. Therefore, how to open the black-box of LLMs from a theoretical standpoint has become a critical challenge. This paper takes the theory of rate-distortion function, directed information, and Granger causality as its starting point to investigate the information-theoretic principles behind LLMs, leading to the development of semantic information theory for LLMs, where the fundamental unit is token, rather than bits that lacks any semantic meaning. By defining the probabilistic model of LLMs, we discuss structure-agnostic information-theoretic measures, such as the directed rate-distortion function in pre-training, the directed rate-reward function in post-training, and the semantic information flow in inference phase. This paper also delves deeply into the theory of token-level semantic embedding and the information-theoretically optimal vectorization method. Thereafter, we propose a general definition of autoregression LLM, where the Transformer architecture and its performance such as ELBO, generalization error bound, memory capacity, and semantic information measures can be derived theoretically. Other architectures, such as Mamba/Mamba2 and LLaDA, are also discussed in our framework. Consequently, this paper provides a theoretical framework for understanding LLMs from the perspective of semantic information theory, which also offers the necessary theoretical tools for further in-depth research.

Most existing causal discovery methods rely on the assumption of no latent confounders, limiting their applicability in solving real-life problems. In this paper, we introduce a novel, versatile framework for causal discovery that accommodates the presence of causally-related hidden variables almost everywhere in the causal network (for instance, they can be effects of observed variables), based on rank information of covariance matrix over observed variables. We start by investigating the efficacy of rank in comparison to conditional independence and, theoretically, establish necessary and sufficient conditions for the identifiability of certain latent structural patterns. Furthermore, we develop a Rank-based Latent Causal Discovery algorithm, RLCD, that can efficiently locate hidden variables, determine their cardinalities, and discover the entire causal structure over both measured and hidden ones. We also show that, under certain graphical conditions, RLCD correctly identifies the Markov Equivalence Class of the whole latent causal graph asymptotically. Experimental results on both synthetic and real-world personality data sets demonstrate the efficacy of the proposed approach in finite-sample cases.

Large language models exhibit positional bias -- systematic neglect of information at specific context positions -- yet its interplay with linguistic diversity remains poorly understood. We present a cross-linguistic study across five typologically distinct languages (English, Russian, German, Hindi, Vietnamese), examining how positional bias interacts with model uncertainty, syntax, and prompting. Key findings: (1) Positional bias is model-driven, with language-specific variations -- Qwen2.5-7B favors late positions, challenging assumptions of early-token bias; (2) Explicit positional guidance (e.g., correct context is at position X) reduces accuracy across languages, undermining prompt-engineering practices; (3) Aligning context with positional bias increases entropy, yet minimal entropy does not predict accuracy. (4) We further uncover that LLMs differently impose dominant word order in free-word-order languages like Hindi.

In the field of decision trees, most previous studies have difficulty ensuring the statistical optimality of a prediction of new data and suffer from overfitting because trees are usually used only to represent prediction functions to be constructed from given data. In contrast, some studies, including this paper, used the trees to represent stochastic data observation processes behind given data. Moreover, they derived the statistically optimal prediction, which is robust against overfitting, based on the Bayesian decision theory by assuming a prior distribution for the trees. However, these studies still have a problem in computing this Bayes optimal prediction because it involves an infeasible summation for all division patterns of a feature space, which is represented by the trees and some parameters. In particular, an open problem is a summation with respect to combinations of division axes, i.e., the assignment of features to inner nodes of the tree. We solve this by a Markov chain Monte Carlo method, whose step size is adaptively tuned according to a posterior distribution for the trees.

Small sample sizes are common in many disciplines, which necessitates pooling roughly similar datasets across multiple institutions to study weak but relevant associations between images and disease outcomes. Such data often manifest shift/imbalance in covariates (i.e., secondary non-imaging data). Controlling for such nuisance variables is common within standard statistical analysis, but the ideas do not directly apply to overparameterized models. Consequently, recent work has shown how strategies from invariant representation learning provides a meaningful starting point, but the current repertoire of methods is limited to accounting for shifts/imbalances in just a couple of covariates at a time. In this paper, we show how viewing this problem from the perspective of Category theory provides a simple and effective solution that completely avoids elaborate multi-stage training pipelines that would otherwise be needed. We show the effectiveness of this approach via extensive experiments on real datasets. Further, we discuss how this style of formulation offers a unified perspective on at least 5+ distinct problem settings, from self-supervised learning to matching problems in 3D reconstruction.

The aim of this paper is to present an elementary computable theory of probability, random variables and stochastic processes. The probability theory is baed on existing approaches using valuations and lower integrals. Various approaches to random variables are discussed, including the approach based on completions in a Polish space. We apply the theory to the study of stochastic dynamical systems in discrete-time, and give a brief exposition of the Wiener process as a foundation for stochastic differential equations. The theory is based within the framework of type-two effectivity, so has an explicit direct link with Turing computation, and is expressed in a system of computable types and operations, so has a clean mathematical description.

Magnetic resonance imaging (MRI) is a common and life-saving medical imaging technique. However, acquiring high signal-to-noise ratio MRI scans requires long scan times, resulting in increased costs and patient discomfort, and decreased throughput. Thus, there is great interest in denoising MRI scans, especially for the subtype of diffusion MRI scans that are severely SNR-limited. While most prior MRI denoising methods are supervised in nature, acquiring supervised training datasets for the multitude of anatomies, MRI scanners, and scan parameters proves impractical. Here, we propose Denoising Diffusion Models for Denoising Diffusion MRI (DDM^2), a self-supervised denoising method for MRI denoising using diffusion denoising generative models. Our three-stage framework integrates statistic-based denoising theory into diffusion models and performs denoising through conditional generation. During inference, we represent input noisy measurements as a sample from an intermediate posterior distribution within the diffusion Markov chain. We conduct experiments on 4 real-world in-vivo diffusion MRI datasets and show that our DDM^2 demonstrates superior denoising performances ascertained with clinically-relevant visual qualitative and quantitative metrics.

The increasing adoption of econometric and machine-learning approaches by empirical researchers has led to a widespread use of one data collection method: web scraping. Web scraping refers to the use of automated computer programs to access websites and download their content. The key argument of this paper is that na\"ive web scraping procedures can lead to sampling bias in the collected data. This article describes three sources of sampling bias in web-scraped data. More specifically, sampling bias emerges from web content being volatile (i.e., being subject to change), personalized (i.e., presented in response to request characteristics), and unindexed (i.e., abundance of a population register). In a series of examples, I illustrate the prevalence and magnitude of sampling bias. To support researchers and reviewers, this paper provides recommendations on anticipating, detecting, and overcoming sampling bias in web-scraped data.

Most algorithms in reinforcement learning (RL) require that the objective is formalised with a Markovian reward function. However, it is well-known that certain tasks cannot be expressed by means of an objective in the Markov rewards formalism, motivating the study of alternative objective-specification formalisms in RL such as Linear Temporal Logic and Multi-Objective Reinforcement Learning. To date, there has not yet been any thorough analysis of how these formalisms relate to each other in terms of their expressivity. We fill this gap in the existing literature by providing a comprehensive comparison of 17 salient objective-specification formalisms. We place these formalisms in a preorder based on their expressive power, and present this preorder as a Hasse diagram. We find a variety of limitations for the different formalisms, and argue that no formalism is both dominantly expressive and straightforward to optimise with current techniques. For example, we prove that each of Regularised RL, (Outer) Nonlinear Markov Rewards, Reward Machines, Linear Temporal Logic, and Limit Average Rewards can express a task that the others cannot. The significance of our results is twofold. First, we identify important expressivity limitations to consider when specifying objectives for policy optimization. Second, our results highlight the need for future research which adapts reward learning to work with a greater variety of formalisms, since many existing reward learning methods assume that the desired objective takes a Markovian form. Our work contributes towards a more cohesive understanding of the costs and benefits of different RL objective-specification formalisms.

We describe nonparametric deconvolution models (NDMs), a family of Bayesian nonparametric models for collections of data in which each observation is the average over the features from heterogeneous particles. For example, these types of data are found in elections, where we observe precinct-level vote tallies (observations) of individual citizens' votes (particles) across each of the candidates or ballot measures (features), where each voter is part of a specific voter cohort or demographic (factor). Like the hierarchical Dirichlet process, NDMs rely on two tiers of Dirichlet processes to explain the data with an unknown number of latent factors; each observation is modeled as a weighted average of these latent factors. Unlike existing models, NDMs recover how factor distributions vary locally for each observation. This uniquely allows NDMs both to deconvolve each observation into its constituent factors, and also to describe how the factor distributions specific to each observation vary across observations and deviate from the corresponding global factors. We present variational inference techniques for this family of models and study its performance on simulated data and voting data from California. We show that including local factors improves estimates of global factors and provides a novel scaffold for exploring data.

As the capabilities of artificial agents improve, they are being increasingly deployed to service multiple diverse objectives and stakeholders. However, the composition of these objectives is often performed ad hoc, with no clear justification. This paper takes a normative approach to multi-objective agency: from a set of intuitively appealing axioms, it is shown that Markovian aggregation of Markovian reward functions is not possible when the time preference (discount factor) for each objective may vary. It follows that optimal multi-objective agents must admit rewards that are non-Markovian with respect to the individual objectives. To this end, a practical non-Markovian aggregation scheme is proposed, which overcomes the impossibility with only one additional parameter for each objective. This work offers new insights into sequential, multi-objective agency and intertemporal choice, and has practical implications for the design of AI systems deployed to serve multiple generations of principals with varying time preference.

Denoising diffusion probabilistic models (DDPMs) (Ho et al. 2020) have shown impressive results on image and waveform generation in continuous state spaces. Here, we introduce Discrete Denoising Diffusion Probabilistic Models (D3PMs), diffusion-like generative models for discrete data that generalize the multinomial diffusion model of Hoogeboom et al. 2021, by going beyond corruption processes with uniform transition probabilities. This includes corruption with transition matrices that mimic Gaussian kernels in continuous space, matrices based on nearest neighbors in embedding space, and matrices that introduce absorbing states. The third allows us to draw a connection between diffusion models and autoregressive and mask-based generative models. We show that the choice of transition matrix is an important design decision that leads to improved results in image and text domains. We also introduce a new loss function that combines the variational lower bound with an auxiliary cross entropy loss. For text, this model class achieves strong results on character-level text generation while scaling to large vocabularies on LM1B. On the image dataset CIFAR-10, our models approach the sample quality and exceed the log-likelihood of the continuous-space DDPM model.

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.

This study introduces PV-RNN, a novel variational RNN inspired by the predictive-coding ideas. The model learns to extract the probabilistic structures hidden in fluctuating temporal patterns by dynamically changing the stochasticity of its latent states. Its architecture attempts to address two major concerns of variational Bayes RNNs: how can latent variables learn meaningful representations and how can the inference model transfer future observations to the latent variables. PV-RNN does both by introducing adaptive vectors mirroring the training data, whose values can then be adapted differently during evaluation. Moreover, prediction errors during backpropagation, rather than external inputs during the forward computation, are used to convey information to the network about the external data. For testing, we introduce error regression for predicting unseen sequences as inspired by predictive coding that leverages those mechanisms. The model introduces a weighting parameter, the meta-prior, to balance the optimization pressure placed on two terms of a lower bound on the marginal likelihood of the sequential data. We test the model on two datasets with probabilistic structures and show that with high values of the meta-prior the network develops deterministic chaos through which the data's randomness is imitated. For low values, the model behaves as a random process. The network performs best on intermediate values, and is able to capture the latent probabilistic structure with good generalization. Analyzing the meta-prior's impact on the network allows to precisely study the theoretical value and practical benefits of incorporating stochastic dynamics in our model. We demonstrate better prediction performance on a robot imitation task with our model using error regression compared to a standard variational Bayes model lacking such a procedure.

We study preferential Bayesian optimization (BO) where reliable feedback is limited to pairwise comparison called duels. An important challenge in preferential BO, which uses the preferential Gaussian process (GP) model to represent flexible preference structure, is that the posterior distribution is a computationally intractable skew GP. The most widely used approach for preferential BO is Gaussian approximation, which ignores the skewness of the true posterior. Alternatively, Markov chain Monte Carlo (MCMC) based preferential BO is also proposed. In this work, we first verify the accuracy of Gaussian approximation, from which we reveal the critical problem that the predictive probability of duels can be inaccurate. This observation motivates us to improve the MCMC-based estimation for skew GP, for which we show the practical efficiency of Gibbs sampling and derive the low variance MC estimator. However, the computational time of MCMC can still be a bottleneck in practice. Towards building a more practical preferential BO, we develop a new method that achieves both high computational efficiency and low sample complexity, and then demonstrate its effectiveness through extensive numerical experiments.

Researchers are usually interested in examining the impact of covariates when separating heterogeneous samples into latent classes that are more homogeneous. The majority of theoretical and empirical studies with such aims have focused on identifying covariates as predictors of class membership in the structural equation modeling framework. In other words, the covariates only indirectly affect the sample heterogeneity. However, the covariates' influence on between-individual differences can also be direct. This article presents a mixture model that investigates covariates to explain within-cluster and between-cluster heterogeneity simultaneously, known as a mixture-of-experts (MoE) model. This study aims to extend the MoE framework to investigate heterogeneity in nonlinear trajectories: to identify latent classes, covariates as predictors to clusters, and covariates that explain within-cluster differences in change patterns over time. Our simulation studies demonstrate that the proposed model generally estimates the parameters unbiasedly, precisely and exhibits appropriate empirical coverage for a nominal 95% confidence interval. This study also proposes implementing structural equation model forests to shrink the covariate space of the proposed mixture model. We illustrate how to select covariates and construct the proposed model with longitudinal mathematics achievement data. Additionally, we demonstrate that the proposed mixture model can be further extended in the structural equation modeling framework by allowing the covariates that have direct effects to be time-varying.

Building on recent advances in image generation, we present a fully data-driven approach to rendering markup into images. The approach is based on diffusion models, which parameterize the distribution of data using a sequence of denoising operations on top of a Gaussian noise distribution. We view the diffusion denoising process as a sequential decision making process, and show that it exhibits compounding errors similar to exposure bias issues in imitation learning problems. To mitigate these issues, we adapt the scheduled sampling algorithm to diffusion training. We conduct experiments on four markup datasets: mathematical formulas (LaTeX), table layouts (HTML), sheet music (LilyPond), and molecular images (SMILES). These experiments each verify the effectiveness of the diffusion process and the use of scheduled sampling to fix generation issues. These results also show that the markup-to-image task presents a useful controlled compositional setting for diagnosing and analyzing generative image models.

We study the problem of approximate sampling from non-log-concave distributions, e.g., Gaussian mixtures, which is often challenging even in low dimensions due to their multimodality. We focus on performing this task via Markov chain Monte Carlo (MCMC) methods derived from discretizations of the overdamped Langevin diffusions, which are commonly known as Langevin Monte Carlo algorithms. Furthermore, we are also interested in two nonsmooth cases for which a large class of proximal MCMC methods have been developed: (i) a nonsmooth prior is considered with a Gaussian mixture likelihood; (ii) a Laplacian mixture distribution. Such nonsmooth and non-log-concave sampling tasks arise from a wide range of applications to Bayesian inference and imaging inverse problems such as image deconvolution. We perform numerical simulations to compare the performance of most commonly used Langevin Monte Carlo algorithms.