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Nov 7

Large Language Models to Enhance Bayesian Optimization

Bayesian optimization (BO) is a powerful approach for optimizing complex and expensive-to-evaluate black-box functions. Its importance is underscored in many applications, notably including hyperparameter tuning, but its efficacy depends on efficiently balancing exploration and exploitation. While there has been substantial progress in BO methods, striking this balance remains a delicate process. In this light, we present LLAMBO, a novel approach that integrates the capabilities of Large Language Models (LLM) within BO. At a high level, we frame the BO problem in natural language, enabling LLMs to iteratively propose and evaluate promising solutions conditioned on historical evaluations. More specifically, we explore how combining contextual understanding, few-shot learning proficiency, and domain knowledge of LLMs can improve model-based BO. Our findings illustrate that LLAMBO is effective at zero-shot warmstarting, and enhances surrogate modeling and candidate sampling, especially in the early stages of search when observations are sparse. Our approach is performed in context and does not require LLM finetuning. Additionally, it is modular by design, allowing individual components to be integrated into existing BO frameworks, or function cohesively as an end-to-end method. We empirically validate LLAMBO's efficacy on the problem of hyperparameter tuning, highlighting strong empirical performance across a range of diverse benchmarks, proprietary, and synthetic tasks.

  • 4 authors
·
Feb 6, 2024

Exploiting Pretrained Biochemical Language Models for Targeted Drug Design

Motivation: The development of novel compounds targeting proteins of interest is one of the most important tasks in the pharmaceutical industry. Deep generative models have been applied to targeted molecular design and have shown promising results. Recently, target-specific molecule generation has been viewed as a translation between the protein language and the chemical language. However, such a model is limited by the availability of interacting protein-ligand pairs. On the other hand, large amounts of unlabeled protein sequences and chemical compounds are available and have been used to train language models that learn useful representations. In this study, we propose exploiting pretrained biochemical language models to initialize (i.e. warm start) targeted molecule generation models. We investigate two warm start strategies: (i) a one-stage strategy where the initialized model is trained on targeted molecule generation (ii) a two-stage strategy containing a pre-finetuning on molecular generation followed by target specific training. We also compare two decoding strategies to generate compounds: beam search and sampling. Results: The results show that the warm-started models perform better than a baseline model trained from scratch. The two proposed warm-start strategies achieve similar results to each other with respect to widely used metrics from benchmarks. However, docking evaluation of the generated compounds for a number of novel proteins suggests that the one-stage strategy generalizes better than the two-stage strategy. Additionally, we observe that beam search outperforms sampling in both docking evaluation and benchmark metrics for assessing compound quality. Availability and implementation: The source code is available at https://github.com/boun-tabi/biochemical-lms-for-drug-design and the materials are archived in Zenodo at https://doi.org/10.5281/zenodo.6832145

  • 5 authors
·
Sep 2, 2022

Single-shot thermometry of simulated Bose--Einstein condensates using artificial intelligence

Precise determination of thermodynamic parameters in ultracold Bose gases remains challenging due to the destructive nature of conventional measurement techniques and inherent experimental uncertainties. We demonstrate an artificial intelligence approach for rapid, non-destructive estimation of the chemical potential and temperature from single-shot, in situ imaged density profiles of finite-temperature Bose gases. Our convolutional neural network is trained exclusively on quasi-2D `pancake' condensates in harmonic trap configurations. It achieves parameter extraction within fractions of a second. The model also demonstrates zero-shot generalisation across both trap geometry and thermalisation dynamics, successfully estimating thermodynamic parameters for toroidally trapped condensates with errors of only a few nanokelvin despite no prior exposure to such geometries during training, and maintaining predictive accuracy during dynamic thermalisation processes after a relatively brief evolution without explicit training on non-equilibrium states. These results suggest that supervised learning can overcome traditional limitations in ultracold atom thermometry, with extension to broader geometric configurations, temperature ranges, and additional parameters potentially enabling comprehensive real-time analysis of quantum gas experiments. Such capabilities could significantly streamline experimental workflows whilst improving measurement precision across a range of quantum fluid systems.

  • 3 authors
·
Jun 20

Genie: Show Me the Data for Quantization

Zero-shot quantization is a promising approach for developing lightweight deep neural networks when data is inaccessible owing to various reasons, including cost and issues related to privacy. By exploiting the learned parameters (mu and sigma) of batch normalization layers in an FP32-pre-trained model, zero-shot quantization schemes focus on generating synthetic data. Subsequently, they distill knowledge from the pre-trained model (teacher) to the quantized model (student) such that the quantized model can be optimized with the synthetic dataset. However, thus far, zero-shot quantization has primarily been discussed in the context of quantization-aware training methods, which require task-specific losses and long-term optimization as much as retraining. We thus introduce a post-training quantization scheme for zero-shot quantization that produces high-quality quantized networks within a few hours. Furthermore, we propose a framework called Genie~that generates data suited for quantization. With the data synthesized by Genie, we can produce robust quantized models without real datasets, which is comparable to few-shot quantization. We also propose a post-training quantization algorithm to enhance the performance of quantized models. By combining them, we can bridge the gap between zero-shot and few-shot quantization while significantly improving the quantization performance compared to that of existing approaches. In other words, we can obtain a unique state-of-the-art zero-shot quantization approach. The code is available at https://github.com/SamsungLabs/Genie.

  • 3 authors
·
Dec 9, 2022

GaLore: Memory-Efficient LLM Training by Gradient Low-Rank Projection

Training Large Language Models (LLMs) presents significant memory challenges, predominantly due to the growing size of weights and optimizer states. Common memory-reduction approaches, such as low-rank adaptation (LoRA), add a trainable low-rank matrix to the frozen pre-trained weight in each layer, reducing trainable parameters and optimizer states. However, such approaches typically underperform training with full-rank weights in both pre-training and fine-tuning stages since they limit the parameter search to a low-rank subspace and alter the training dynamics, and further, may require full-rank warm start. In this work, we propose Gradient Low-Rank Projection (GaLore), a training strategy that allows full-parameter learning but is more memory-efficient than common low-rank adaptation methods such as LoRA. Our approach reduces memory usage by up to 65.5% in optimizer states while maintaining both efficiency and performance for pre-training on LLaMA 1B and 7B architectures with C4 dataset with up to 19.7B tokens, and on fine-tuning RoBERTa on GLUE tasks. Our 8-bit GaLore further reduces optimizer memory by up to 82.5% and total training memory by 63.3%, compared to a BF16 baseline. Notably, we demonstrate, for the first time, the feasibility of pre-training a 7B model on consumer GPUs with 24GB memory (e.g., NVIDIA RTX 4090) without model parallel, checkpointing, or offloading strategies.

  • 6 authors
·
Mar 6, 2024 15

Serverless Cold Starts and Where to Find Them

This paper releases and analyzes a month-long trace of 85 billion user requests and 11.9 million cold starts from Huawei's serverless cloud platform. Our analysis spans workloads from five data centers. We focus on cold starts and provide a comprehensive examination of the underlying factors influencing the number and duration of cold starts. These factors include trigger types, request synchronicity, runtime languages, and function resource allocations. We investigate components of cold starts, including pod allocation time, code and dependency deployment time, and scheduling delays, and examine their relationships with runtime languages, trigger types, and resource allocation. We introduce pod utility ratio to measure the pod's useful lifetime relative to its cold start time, giving a more complete picture of cold starts, and see that some pods with long cold start times have longer useful lifetimes. Our findings reveal the complexity and multifaceted origins of the number, duration, and characteristics of cold starts, driven by differences in trigger types, runtime languages, and function resource allocations. For example, cold starts in Region 1 take up to 7 seconds, dominated by dependency deployment time and scheduling. In Region 2, cold starts take up to 3 seconds and are dominated by pod allocation time. Based on this, we identify opportunities to reduce the number and duration of cold starts using strategies for multi-region scheduling. Finally, we suggest directions for future research to address these challenges and enhance the performance of serverless cloud platforms. Our datasets and code are available here https://github.com/sir-lab/data-release

  • 8 authors
·
Oct 8, 2024

Adapting Language Models for Zero-shot Learning by Meta-tuning on Dataset and Prompt Collections

Large pre-trained language models (LMs) such as GPT-3 have acquired a surprising ability to perform zero-shot learning. For example, to classify sentiment without any training examples, we can "prompt" the LM with the review and the label description "Does the user like this movie?", and ask whether the next word is "yes" or "no". However, the next word prediction training objective is still misaligned with the target zero-shot learning objective. To address this weakness, we propose meta-tuning, which directly optimizes the zero-shot learning objective by fine-tuning pre-trained language models on a collection of datasets. We focus on classification tasks, and construct the meta-dataset by aggregating 43 existing datasets and annotating 441 label descriptions in a question-answering (QA) format. When evaluated on unseen tasks, meta-tuned models outperform a same-sized QA model and the previous SOTA zero-shot learning system based on natural language inference. Additionally, increasing parameter count from 220M to 770M improves AUC-ROC scores by 6.3%, and we forecast that even larger models would perform better. Therefore, measuring zero-shot learning performance on language models out-of-the-box might underestimate their true potential, and community-wide efforts on aggregating datasets and unifying their formats can help build models that answer prompts better.

  • 4 authors
·
Apr 9, 2021

Adaptive Confidence Smoothing for Generalized Zero-Shot Learning

Generalized zero-shot learning (GZSL) is the problem of learning a classifier where some classes have samples and others are learned from side information, like semantic attributes or text description, in a zero-shot learning fashion (ZSL). Training a single model that operates in these two regimes simultaneously is challenging. Here we describe a probabilistic approach that breaks the model into three modular components, and then combines them in a consistent way. Specifically, our model consists of three classifiers: A "gating" model that makes soft decisions if a sample is from a "seen" class, and two experts: a ZSL expert, and an expert model for seen classes. We address two main difficulties in this approach: How to provide an accurate estimate of the gating probability without any training samples for unseen classes; and how to use expert predictions when it observes samples outside of its domain. The key insight to our approach is to pass information between the three models to improve each one's accuracy, while maintaining the modular structure. We test our approach, adaptive confidence smoothing (COSMO), on four standard GZSL benchmark datasets and find that it largely outperforms state-of-the-art GZSL models. COSMO is also the first model that closes the gap and surpasses the performance of generative models for GZSL, even-though it is a light-weight model that is much easier to train and tune. Notably, COSMO offers a new view for developing zero-shot models. Thanks to COSMO's modular structure, instead of trying to perform well both on seen and on unseen classes, models can focus on accurate classification of unseen classes, and later consider seen class models.

  • 2 authors
·
Dec 24, 2018

Boosting Tool Use of Large Language Models via Iterative Reinforced Fine-Tuning

Augmenting large language models (LLMs) with external tools is a promising approach to enhance their capabilities. Effectively leveraging this potential for complex tasks hinges crucially on improving their ability to use tools. Synthesizing tool use data by simulating the real world is an effective approach. Nevertheless, our investigation reveals that training gains significantly decay as the scale of these data increases. The primary factor is the model's poor performance (a.k.a deficiency) in complex scenarios, which hinders learning from data using SFT. Driven by this objective, we propose an iterative reinforced fine-tuning strategy to continually guide the model to alleviate it. Specifically, we first identify deficiency-related data based on feedback from the policy model, then perform a Monte Carlo Tree Search to collect fine-grained preference pairs to pinpoint deficiencies. Subsequently, we update the policy model using preference optimization to align with ground truth and misalign with deficiencies. This process can be iterated. Moreover, before the iteration, we propose an easy-to-hard warm-up SFT strategy to facilitate learning from challenging data. The experiments demonstrate our models go beyond the same parametric models, outperforming many larger open-source and closed-source models. Additionally, it has achieved notable training gains in complex tool use scenarios.

  • 9 authors
·
Jan 14

Geometry-Aware Adaptation for Pretrained Models

Machine learning models -- including prominent zero-shot models -- are often trained on datasets whose labels are only a small proportion of a larger label space. Such spaces are commonly equipped with a metric that relates the labels via distances between them. We propose a simple approach to exploit this information to adapt the trained model to reliably predict new classes -- or, in the case of zero-shot prediction, to improve its performance -- without any additional training. Our technique is a drop-in replacement of the standard prediction rule, swapping argmax with the Fr\'echet mean. We provide a comprehensive theoretical analysis for this approach, studying (i) learning-theoretic results trading off label space diameter, sample complexity, and model dimension, (ii) characterizations of the full range of scenarios in which it is possible to predict any unobserved class, and (iii) an optimal active learning-like next class selection procedure to obtain optimal training classes for when it is not possible to predict the entire range of unobserved classes. Empirically, using easily-available external metrics, our proposed approach, Loki, gains up to 29.7% relative improvement over SimCLR on ImageNet and scales to hundreds of thousands of classes. When no such metric is available, Loki can use self-derived metrics from class embeddings and obtains a 10.5% improvement on pretrained zero-shot models such as CLIP.

  • 7 authors
·
Jul 23, 2023

Incorporating Surrogate Gradient Norm to Improve Offline Optimization Techniques

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE

  • 4 authors
·
Mar 6

Fast Certified Robust Training with Short Warmup

Recently, bound propagation based certified robust training methods have been proposed for training neural networks with certifiable robustness guarantees. Despite that state-of-the-art (SOTA) methods including interval bound propagation (IBP) and CROWN-IBP have per-batch training complexity similar to standard neural network training, they usually use a long warmup schedule with hundreds or thousands epochs to reach SOTA performance and are thus still costly. In this paper, we identify two important issues in existing methods, namely exploded bounds at initialization, and the imbalance in ReLU activation states and improve IBP training. These two issues make certified training difficult and unstable, and thereby long warmup schedules were needed in prior works. To mitigate these issues and conduct faster certified training with shorter warmup, we propose three improvements based on IBP training: 1) We derive a new weight initialization method for IBP training; 2) We propose to fully add Batch Normalization (BN) to each layer in the model, since we find BN can reduce the imbalance in ReLU activation states; 3) We also design regularization to explicitly tighten certified bounds and balance ReLU activation states during wamrup. We are able to obtain 65.03% verified error on CIFAR-10 (epsilon=8{255}) and 82.36% verified error on TinyImageNet (epsilon=1{255}) using very short training schedules (160 and 80 total epochs, respectively), outperforming literature SOTA trained with hundreds or thousands epochs under the same network architecture. The code is available at https://github.com/shizhouxing/Fast-Certified-Robust-Training.

  • 5 authors
·
Mar 31, 2021

AnimateZero: Video Diffusion Models are Zero-Shot Image Animators

Large-scale text-to-video (T2V) diffusion models have great progress in recent years in terms of visual quality, motion and temporal consistency. However, the generation process is still a black box, where all attributes (e.g., appearance, motion) are learned and generated jointly without precise control ability other than rough text descriptions. Inspired by image animation which decouples the video as one specific appearance with the corresponding motion, we propose AnimateZero to unveil the pre-trained text-to-video diffusion model, i.e., AnimateDiff, and provide more precise appearance and motion control abilities for it. For appearance control, we borrow intermediate latents and their features from the text-to-image (T2I) generation for ensuring the generated first frame is equal to the given generated image. For temporal control, we replace the global temporal attention of the original T2V model with our proposed positional-corrected window attention to ensure other frames align with the first frame well. Empowered by the proposed methods, AnimateZero can successfully control the generating progress without further training. As a zero-shot image animator for given images, AnimateZero also enables multiple new applications, including interactive video generation and real image animation. The detailed experiments demonstrate the effectiveness of the proposed method in both T2V and related applications.

  • 7 authors
·
Dec 6, 2023 1

Foundation Inference Models for Markov Jump Processes

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.

  • 5 authors
·
Jun 10, 2024

Enhancing CLIP with CLIP: Exploring Pseudolabeling for Limited-Label Prompt Tuning

Fine-tuning vision-language models (VLMs) like CLIP to downstream tasks is often necessary to optimize their performance. However, a major obstacle is the limited availability of labeled data. We study the use of pseudolabels, i.e., heuristic labels for unlabeled data, to enhance CLIP via prompt tuning. Conventional pseudolabeling trains a model on labeled data and then generates labels for unlabeled data. VLMs' zero-shot capabilities enable a ``second generation'' of pseudolabeling approaches that do not require task-specific training on labeled data. By using zero-shot pseudolabels as a source of supervision, we observe that learning paradigms such as semi-supervised, transductive zero-shot, and unsupervised learning can all be seen as optimizing the same loss function. This unified view enables the development of versatile training strategies that are applicable across learning paradigms. We investigate them on image classification tasks where CLIP exhibits limitations, by varying prompt modalities, e.g., textual or visual prompts, and learning paradigms. We find that (1) unexplored prompt tuning strategies that iteratively refine pseudolabels consistently improve CLIP accuracy, by 19.5 points in semi-supervised learning, by 28.4 points in transductive zero-shot learning, and by 15.2 points in unsupervised learning, and (2) unlike conventional semi-supervised pseudolabeling, which exacerbates model biases toward classes with higher-quality pseudolabels, prompt tuning leads to a more equitable distribution of per-class accuracy. The code to reproduce the experiments is at github.com/BatsResearch/menghini-enhanceCLIPwithCLIP-code.

  • 3 authors
·
Jun 2, 2023

Learning How To Ask: Cycle-Consistency Refines Prompts in Multimodal Foundation Models

When LLMs perform zero-shot inference, they typically use a prompt with a task specification, and generate a completion. However, there is no work to explore the possibility of the reverse - going from completion to task specification. In this paper, we employ both directions to perform cycle-supervised learning entirely in-context. Our goal is to create a forward map f : X -> Y (e.g. image -> generated caption), coupled with a backward map g : Y -> X (e.g. caption -> generated image) to construct a cycle-consistency "loss" (formulated as an update to the prompt) to enforce g(f(X)) ~= X. The technique, called CyclePrompt, uses cycle-consistency as a free supervisory signal to iteratively craft the prompt. Importantly, CyclePrompt reinforces model performance without expensive fine-tuning, without training data, and without the complexity of external environments (e.g. compilers, APIs). We demonstrate CyclePrompt in two domains: code generation and image captioning. Our results on the HumanEval coding benchmark put us in first place on the leaderboard among models that do not rely on extra training data or usage of external environments, and third overall. Compared to the GPT4 baseline, we improve accuracy from 80.5% to 87.2%. In the vision-language space, we generate detailed image captions which outperform baseline zero-shot GPT4V captions, when tested against natural (VQAv2) and diagrammatic (FigureQA) visual question-answering benchmarks. To the best of our knowledge, this is the first use of self-supervised learning for prompting.

  • 6 authors
·
Feb 13, 2024

Continual Pre-Training of Large Language Models: How to (re)warm your model?

Large language models (LLMs) are routinely pre-trained on billions of tokens, only to restart the process over again once new data becomes available. A much cheaper and more efficient solution would be to enable the continual pre-training of these models, i.e. updating pre-trained models with new data instead of re-training them from scratch. However, the distribution shift induced by novel data typically results in degraded performance on past data. Taking a step towards efficient continual pre-training, in this work, we examine the effect of different warm-up strategies. Our hypothesis is that the learning rate must be re-increased to improve compute efficiency when training on a new dataset. We study the warmup phase of models pre-trained on the Pile (upstream data, 300B tokens) as we continue to pre-train on SlimPajama (downstream data, 297B tokens), following a linear warmup and cosine decay schedule. We conduct all experiments on the Pythia 410M language model architecture and evaluate performance through validation perplexity. We experiment with different pre-training checkpoints, various maximum learning rates, and various warmup lengths. Our results show that while rewarming models first increases the loss on upstream and downstream data, in the longer run it improves the downstream performance, outperforming models trained from scratchx2013even for a large downstream dataset.

  • 8 authors
·
Aug 7, 2023