mtybilly/Instruct2DS huggingface dataset:
State-Constrained Zero-Sum Differential Games with One-Sided Information
Authors: Ghimire, Mukesh and Zhang, Lei and Xu, Zhe and Ren, Yi
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We study zero-sum differential games with state constraints and one-sided information, where the informed player (Player 1) has a categorical payoff type unknown to the uninformed player (Player 2). The goal of Player 1 is to minimize his payoff without violating the constraints, while that of Player 2 is to violate the state constraints if possible, or to maximize the payoff otherwise. One example of the game is a man-to-man matchup in football. Without state constraints, Cardaliaguet (2007) showed that the value of such a game exists and is convex to the common belief of players. Our theoretical contribution is an extension of this result to games with state constraints and the derivation of the primal and dual subdynamic principles necessary for computing behavioral strategies. Different from existing works that are concerned about the scalability of no-regret learning in games with discrete dynamics, our study reveals the underlying structure of strategies for belief manipulation resulting from information asymmetry and state constraints. This structure will be necessary for scalable learning on games with continuous actions and long time windows. We use a simplified football game to demonstrate the utility of this work, where we reveal player positions and belief states in which the attacker should (or should not) play specific random deceptive moves to take advantage of information asymmetry, and compute how the defender should respond.
Understanding Finetuning for Factual Knowledge Extraction
Authors: Ghosal, Gaurav Rohit and Hashimoto, Tatsunori and Raghunathan, Aditi
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In this work, we study the impact of QA fine-tuning data on downstream factuality. We show that fine-tuning on lesser-known facts that are poorly stored during pretraining yields significantly worse factuality than fine-tuning on well-known facts, even when all facts are seen during pretraining. We prove this phenomenon theoretically, showing that training on lesser-known facts can lead the model to ignore subject entity names and instead output a generic plausible response even when the relevant factual knowledge is encoded in the model. On three question answering benchmarks (PopQA, Entity Questions, and MMLU) and two language models (Llama-2-7B and Mistral-7B), we find that (i) finetuning on a completely factual but lesser-known subset of the data deteriorates downstream factuality (5-10%) and (ii) finetuning on a subset of better-known examples matches or outperforms finetuning on the entire dataset. Ultimately, our results shed light on the interaction between pretrained knowledge and finetuning data and demonstrate the importance of taking into account how facts are stored in the pretrained model when fine-tuning for knowledge-intensive tasks.
A Closer Look at the Limitations of Instruction Tuning
Authors: Ghosh, Sreyan and Evuru, Chandra Kiran Reddy and Kumar, Sonal and S, Ramaneswaran and Aneja, Deepali and Jin, Zeyu and Duraiswami, Ramani and Manocha, Dinesh
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Instruction Tuning (IT), the process of training large language models (LLMs) using instruction-response pairs, has emerged as the predominant method for transforming base pre-trained LLMs into open-domain conversational agents. While IT has achieved notable success and widespread adoption, its limitations and shortcomings remain underexplored. In this paper, through rigorous experiments and an in-depth analysis of the changes LLMs undergo through IT, we reveal various limitations of IT. In particular, we show that (1) IT fails to enhance knowledge or skills in LLMs. LoRA fine-tuning is limited to learning response initiation and style tokens, and full-parameter fine-tuning leads to knowledge degradation. (2) Copying response patterns from IT datasets derived from knowledgeable sources leads to a decline in response quality. (3) Full-parameter fine-tuning increases hallucination by inaccurately borrowing tokens from conceptually similar instances in the IT dataset for generating responses. (4) Popular methods to improve IT do not lead to performance improvements over a simple LoRA fine-tuned model. Our findings reveal that responses generated solely from pre-trained knowledge consistently outperform responses by models that learn any form of new knowledge from IT on open-source datasets. We hope the insights and challenges revealed in this paper inspire future work in related directions.
Agnostic Learning of Mixed Linear Regressions with EM and AM Algorithms
Authors: Ghosh, Avishek and Mazumdar, Arya
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Mixed linear regression is a well-studied problem in parametric statistics and machine learning. Given a set of samples, tuples of covariates and labels, the task of mixed linear regression is to find a small list of linear relationships that best fit the samples. Usually it is assumed that the label is generated stochastically by randomly selecting one of two or more linear functions, applying this chosen function to the covariates, and potentially introducing noise to the result. In that situation, the objective is to estimate the ground-truth linear functions up to some parameter error. The popular expectation maximization (EM) and alternating minimization (AM) algorithms have been previously analyzed for this. In this paper, we consider the more general problem of agnostic learning of mixed linear regression from samples, without such generative models. In particular, we show that the AM and EM algorithms, under standard conditions of separability and good initialization, lead to agnostic learning in mixed linear regression by converging to the population loss minimizers, for suitably defined loss functions. In some sense, this shows the strength of AM and EM algorithms that converges to “optimal solutions” even in the absence of realizable generative models.
Optimal Eye Surgeon: Finding image priors through sparse generators at initialization
Authors: Ghosh, Avrajit and Zhang, Xitong and Sun, Kenneth K. and Qu, Qing and Ravishankar, Saiprasad and Wang, Rongrong
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We introduce Optimal Eye Surgeon (OES), a framework for pruning and training deep image generator networks. Typically, untrained deep convolutional networks, which include image sampling operations, serve as effective image priors. However, they tend to overfit to noise in image restoration tasks due to being overparameterized. OES addresses this by adaptively pruning networks at random initialization to a level of underparameterization. This process effectively captures low-frequency image components even without training, by just masking. When trained to fit noisy image, these pruned subnetworks, which we term Sparse-DIP, resist overfitting to noise. This benefit arises from underparameterization and the regularization effect of masking, constraining them in the manifold of image priors. We demonstrate that subnetworks pruned through OES surpass other leading pruning methods, such as the Lottery Ticket Hypothesis, which is known to be suboptimal for image recovery tasks. Our extensive experiments demonstrate the transferability of OES-masks and the characteristics of sparse-subnetworks for image generation. Code is available at https://github.com/Avra98/Optimal-Eye-Surgeon.
Self-Correcting Self-Consuming Loops for Generative Model Training
Authors: Gillman, Nate and Freeman, Michael and Aggarwal, Daksh and Hsu, Chia-Hong and Luo, Calvin and Tian, Yonglong and Sun, Chen
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: As synthetic data becomes higher quality and proliferates on the internet, machine learning models are increasingly trained on a mix of human- and machine-generated data. Despite the successful stories of using synthetic data for representation learning, using synthetic data for generative model training creates “self-consuming loops” which may lead to training instability or even collapse, unless certain conditions are met. Our paper aims to stabilize self-consuming generative model training. Our theoretical results demonstrate that by introducing an idealized correction function, which maps a data point to be more likely under the true data distribution, self-consuming loops can be made <em>exponentially</em> more stable. We then propose self-correction functions, which rely on expert knowledge (e.g. the laws of physics programmed in a simulator), and aim to approximate the idealized corrector automatically and at scale. We empirically validate the effectiveness of self-correcting self-consuming loops on the challenging human motion synthesis task, and observe that it successfully avoids model collapse, even when the ratio of synthetic data to real data is as high as 100%.
Kernel-Based Evaluation of Conditional Biological Sequence Models
Authors: Glaser, Pierre and Paul, Steffanie and Hummer, Alissa M and Deane, Charlotte and Marks, Debora Susan and Amin, Alan Nawzad
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We propose a set of kernel-based tools to evaluate the designs and tune the hyperparameters of conditional sequence models, with a focus on problems in computational biology. The backbone of our tools is a new measure of discrepancy between the true conditional distribution and the model’s estimate, called the Augmented Conditional Maximum Mean Discrepancy (ACMMD). Provided that the model can be sampled from, the ACMMD can be estimated unbiasedly from data to quantify absolute model fit, integrated within hypothesis tests, and used to evaluate model reliability. We demonstrate the utility of our approach by analyzing a popular protein design model, ProteinMPNN. We are able to reject the hypothesis that ProteinMPNN fits its data for various protein families, and tune the model’s temperature hyperparameter to achieve a better fit.
Better & Faster Large Language Models via Multi-token Prediction
Authors: Gloeckle, Fabian and Youbi Idrissi, Badr and Roziere, Baptiste and Lopez-Paz, David and Synnaeve, Gabriel
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Large language models such as GPT and Llama are trained with a next-token prediction loss. In this work, we suggest that training language models to predict multiple future tokens at once results in higher sample efficiency. More specifically, at each position in the training corpus, we ask the model to predict the following $n$ tokens using $n$ independent output heads, operating on top of a shared model trunk. Considering multi-token prediction as an auxiliary training task, we measure improved downstream capabilities with no overhead in training time for both code and natural language models. The method is increasingly useful for larger model sizes, and keeps its appeal when training for multiple epochs. Gains are especially pronounced on generative benchmarks like coding, where our models consistently outperform strong baselines by several percentage points. Our 13B parameter models solves 12% more problems on Human Eval and 17% more on MBPP than comparable next-token models. Experiments on small algorithmic tasks demonstrate that multi-token prediction is favorable for the development of induction heads and algorithmic reasoning capabilities. As an additional benefit, models trained with 4-token prediction are up to $3\times$ faster at inference, even with large batch sizes.
All-in-one simulation-based inference
Authors: Gloeckler, Manuel and Deistler, Michael and Weilbach, Christian Dietrich and Wood, Frank and Macke, Jakob H.
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Amortized Bayesian inference trains neural networks to solve stochastic inference problems using model simulations, thereby making it possible to rapidly perform Bayesian inference for any newly observed data. However, current simulation-based amortized inference methods are simulation-hungry and inflexible: They require the specification of a fixed parametric prior, simulator, and inference tasks ahead of time. Here, we present a new amortized inference method—the Simformer—which overcomes these limitations. By training a probabilistic diffusion model with transformer architectures, the Simformer outperforms current state-of-the-art amortized inference approaches on benchmark tasks and is substantially more flexible: It can be applied to models with function-valued parameters, it can handle inference scenarios with missing or unstructured data, and it can sample arbitrary conditionals of the joint distribution of parameters and data, including both posterior and likelihood. We showcase the performance and flexibility of the Simformer on simulators from ecology, epidemiology, and neuroscience, and demonstrate that it opens up new possibilities and application domains for amortized Bayesian inference on simulation-based models.
Position: Fundamental Limitations of LLM Censorship Necessitate New Approaches
Authors: Glukhov, David and Shumailov, Ilia and Gal, Yarin and Papernot, Nicolas and Papyan, Vardan
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Large language models (LLMs) have exhibited impressive capabilities in comprehending complex instructions. However, their blind adherence to provided instructions has led to concerns regarding risks of malicious use. Existing defence mechanisms, such as model fine-tuning or output censorship methods have proven to be fallible at ensuring that LLMs do not return semantically impermissible responses. We present fundamental limitations of verifying the semantic properties of LLM outputs and identifying compositional threats, illustrating inherent challenges of current approaches to censoring LLM outputs. Specifically, we demonstrate that semantic censorship can be perceived as an undecidable problem, and semantic properties of LLM outputs can become impossible to verify when the LLM is capable of providing "encrypted" outputs. We further show challenges of censorship can extend beyond just semantic censorship, as attackers can reconstruct impermissible outputs from a collection of permissible ones. Consequently, we call for a re-evaluation of the problem of censorship and its goals, stressing the need for new definitions and approaches to censorship. In addition, we provide an initial attempt toward achieving this goal through syntactic censorship, drawing from a security perspective to design censorship methods that can provide guarantees.
Position: The No Free Lunch Theorem, Kolmogorov Complexity, and the Role of Inductive Biases in Machine Learning
Authors: Goldblum, Micah and Finzi, Marc Anton and Rowan, Keefer and Wilson, Andrew Gordon
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: No free lunch theorems for supervised learning state that no learner can solve all problems or that all learners achieve exactly the same accuracy on average over a uniform distribution on learning problems. Accordingly, these theorems are often referenced in support of the notion that individual problems require specially tailored inductive biases. While virtually all uniformly sampled datasets have high complexity, real-world problems disproportionately generate low-complexity data, and we argue that neural network models share this same preference, formalized using Kolmogorov complexity. Notably, we show that architectures designed for a particular domain, such as computer vision, can compress datasets on a variety of seemingly unrelated domains. Our experiments show that pre-trained and even randomly initialized language models prefer to generate low-complexity sequences. Whereas no free lunch theorems seemingly indicate that individual problems require specialized learners, we explain how tasks that often require human intervention such as picking an appropriately sized model when labeled data is scarce or plentiful can be automated into a single learning algorithm. These observations justify the trend in deep learning of unifying seemingly disparate problems with an increasingly small set of machine learning models.
CasCast: Skillful High-resolution Precipitation Nowcasting via Cascaded Modelling
Authors: Gong, Junchao and Bai, Lei and Ye, Peng and Xu, Wanghan and Liu, Na and Dai, Jianhua and Yang, Xiaokang and Ouyang, Wanli
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Precipitation nowcasting based on radar data plays a crucial role in extreme weather prediction and has broad implications for disaster management. Despite progresses have been made based on deep learning, two key challenges of precipitation nowcasting are not well-solved: (i) the modeling of complex precipitation system evolutions with different scales, and (ii) accurate forecasts for extreme precipitation. In this work, we propose CasCast, a cascaded framework composed of a deterministic and a probabilistic part to decouple the predictions for mesoscale precipitation distributions and small-scale patterns. Then, we explore training the cascaded framework at the high resolution and conducting the probabilistic modeling in a low dimensional latent space with a frame-wise-guided diffusion transformer for enhancing the optimization of extreme events while reducing computational costs. Extensive experiments on three benchmark radar precipitation datasets show that CasCast achieves competitive performance. Especially, CasCast significantly surpasses the baseline (up to +91.8%) for regional extreme-precipitation nowcasting.
Does Label Smoothing Help Deep Partial Label Learning?
Authors: Gong, Xiuwen and Bisht, Nitin and Xu, Guandong
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Although deep partial label learning (deep PLL) classifiers have shown their competitive performance, they are heavily influenced by the noisy false-positive labels leading to poorer performance as the training progresses. Meanwhile, existing deep PLL research lacks theoretical guarantee on the analysis of correlation between label noise (or ambiguity degree) and classification performance. This paper addresses the above limitations with label smoothing (LS) from both theoretical and empirical aspects. In theory, we prove lower and upper bounds of the expected risk to show that label smoothing can help deep PLL. We further derive the optimal smoothing rate to investigate the conditions, i.e., when label smoothing benefits deep PLL. In practice, we design a benchmark solution and a novel optimization algorithm called Label Smoothing-based Partial Label Learning (LS-PLL). Extensive experimental results on benchmark PLL datasets and various deep architectures validate that label smoothing does help deep PLL in improving classification performance and learning distinguishable representations, and the best results can be achieved when the empirical smoothing rate approximately approaches the optimal smoothing rate in theoretical findings. Code is publicly available at https://github.com/kalpiree/LS-PLL.
AST-T5: Structure-Aware Pretraining for Code Generation and Understanding
Authors: Gong, Linyuan and Elhoushi, Mostafa and Cheung, Alvin
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Large language models (LLMs) have made significant advancements in code-related tasks, yet many LLMs treat code as simple sequences, neglecting its structured nature. We introduce AST-T5, a novel pretraining paradigm that leverages the Abstract Syntax Tree (AST) for enhanced code generation, transpilation, and understanding. Using dynamic programming, our AST-Aware Segmentation retains code structure, while our AST-Aware Span Corruption objective equips the model to reconstruct various code structures. Unlike other models, AST-T5 avoids complex program analyses or architectural changes, so it integrates seamlessly with any encoder-decoder Transformer. Evaluations show that AST-T5 consistently outperforms similar-sized LMs across various code-related tasks including HumanEval and MBPP. Structure-awareness makes AST-T5 particularly powerful in code-to-code tasks, surpassing CodeT5 by 2 points in exact match score for the Bugs2Fix task and by 3 points in exact match score for Java-C# Transpilation in CodeXGLUE. Our code and model are publicly available at https://github.com/gonglinyuan/ast_t5.
A Nearly Optimal Single Loop Algorithm for Stochastic Bilevel Optimization under Unbounded Smoothness
Authors: Gong, Xiaochuan and Hao, Jie and Liu, Mingrui
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: This paper studies the problem of stochastic bilevel optimization where the upper-level function is nonconvex with potentially unbounded smoothness and the lower-level function is strongly convex. This problem is motivated by meta-learning applied to sequential data, such as text classification using recurrent neural networks, where the smoothness constant of the upper-level loss function scales linearly with the gradient norm and can be potentially unbounded. Existing algorithm crucially relies on the nested loop design, which requires significant tuning efforts and is not practical. In this paper, we address this issue by proposing a Single Loop bIlevel oPtimizer (SLIP). The proposed algorithm first updates the lower-level variable by a few steps of stochastic gradient descent, and then simultaneously updates the upper-level variable by normalized stochastic gradient descent with momentum and the lower-level variable by stochastic gradient descent. Under standard assumptions, we show that our algorithm finds an $ε$-stationary point within $\widetildeO(1/ε^4)$[Here $\widetildeO(·)$ compresses logarithmic factors of $1/ε$ and $1/δ$, where $δın(0,1)$ denotes the failure probability.] oracle calls of stochastic gradient or Hessian-vector product, both in expectation and with high probability. This complexity result is nearly optimal up to logarithmic factors without mean-square smoothness of the stochastic gradient oracle. Our proof relies on (i) a refined characterization and control of the lower-level variable and (ii) establishing a novel connection between bilevel optimization and stochastic optimization under distributional drift. Our experiments on various tasks show that our algorithm significantly outperforms strong baselines in bilevel optimization.
Evolution-Inspired Loss Functions for Protein Representation Learning
Authors: Gong, Chengyue and Klivans, Adam and Loy, James Madigan and Chen, Tianlong and Liu, Qiang and Diaz, Daniel Jesus
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: AI-based frameworks for protein engineering use self-supervised learning (SSL) to obtain representations for downstream mutation effect predictions. The most common training objective for these methods is wildtype accuracy: given a sequence or structure where a wildtype residue has been masked, predict the missing amino acid. Wildtype accuracy, however, does not align with the primary goal of protein engineering, which is to suggest a mutation rather than to identify what already appears in nature. Here we present Evolutionary Ranking (EvoRank), a training objective that incorporates evolutionary information derived from multiple sequence alignments (MSAs) to learn more diverse protein representations. EvoRank corresponds to ranking amino-acid likelihoods in the probability distribution induced by an MSA. This objective forces models to learn the underlying evolutionary dynamics of a protein. Across a variety of phenotypes and datasets, we demonstrate that EvoRank leads to dramatic improvements in zero-shot performance and can compete with models fine-tuned on experimental data. This is particularly important in protein engineering, where it is expensive to obtain data for fine-tuning.
Evaluation of LLMs on Syntax-Aware Code Fill-in-the-Middle Tasks
Authors: Gong, Linyuan and Wang, Sida and Elhoushi, Mostafa and Cheung, Alvin
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We introduce <b>S</b>yntax-<b>A</b>ware <b>F</b>ill-<b>i</b>n-the-<b>M</b>iddle (SAFIM), a new benchmark for evaluating Large Language Models (LLMs) on the code Fill-in-the-Middle (FIM) task. This benchmark focuses on syntax-aware completions of program structures such as code blocks and conditional expressions, and includes 17,720 examples from multiple programming languages, sourced from recent code submissions after April 2022 to minimize data contamination. SAFIM provides a robust framework with various prompt designs and novel syntax-aware post-processing techniques, facilitating accurate and fair comparisons across LLMs. Our comprehensive evaluation of 15 LLMs shows that FIM pretraining not only enhances FIM proficiency but also improves Left-to-Right (L2R) inference using LLMs. Our findings challenge conventional beliefs and suggest that pretraining methods and data quality have more impact than model size. SAFIM thus serves as a foundational platform for future research in effective pretraining strategies for code LLMs. The evaluation toolkit and dataset are available at https://github.com/gonglinyuan/safim, and the leaderboard is available at https://safimbenchmark.com.
E$^2$GAN: Efficient Training of Efficient GANs for Image-to-Image Translation
Authors: Gong, Yifan and Zhan, Zheng and Jin, Qing and Li, Yanyu and Idelbayev, Yerlan and Liu, Xian and Zharkov, Andrey and Aberman, Kfir and Tulyakov, Sergey and Wang, Yanzhi and Ren, Jian
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: One highly promising direction for enabling flexible real-time on-device image editing is utilizing data distillation by leveraging large-scale text-to-image diffusion models to generate paired datasets used for training generative adversarial networks (GANs). This approach notably alleviates the stringent requirements typically imposed by high-end commercial GPUs for performing image editing with diffusion models. However, unlike text-to-image diffusion models, each distilled GAN is specialized for a specific image editing task, necessitating costly training efforts to obtain models for various concepts. In this work, we introduce and address a novel research direction: can the process of distilling GANs from diffusion models be made significantly more efficient? To achieve this goal, we propose a series of innovative techniques. First, we construct a base GAN model with generalized features, adaptable to different concepts through fine-tuning, eliminating the need for training from scratch. Second, we identify crucial layers within the base GAN model and employ Low-Rank Adaptation (LoRA) with a simple yet effective rank search process, rather than fine-tuning the entire base model. Third, we investigate the minimal amount of data necessary for fine-tuning, further reducing the overall training time. Extensive experiments show that we can efficiently empower GANs with the ability to perform real-time high-quality image editing on mobile devices with remarkably reduced training and storage costs for each concept.
High-Probability Convergence for Composite and Distributed Stochastic Minimization and Variational Inequalities with Heavy-Tailed Noise
Authors: Gorbunov, Eduard and Sadiev, Abdurakhmon and Danilova, Marina and Horváth, Samuel and Gidel, Gauthier and Dvurechensky, Pavel and Gasnikov, Alexander and Richtárik, Peter
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: High-probability analysis of stochastic first-order optimization methods under mild assumptions on the noise has been gaining a lot of attention in recent years. Typically, gradient clipping is one of the key algorithmic ingredients to derive good high-probability guarantees when the noise is heavy-tailed. However, if implemented naively, clipping can spoil the convergence of the popular methods for composite and distributed optimization (Prox-SGD/Parallel SGD) even in the absence of any noise. Due to this reason, many works on high-probability analysis consider only unconstrained non-distributed problems, and the existing results for composite/distributed problems do not include some important special cases (like strongly convex problems) and are not optimal. To address this issue, we propose new stochastic methods for composite and distributed optimization based on the clipping of stochastic gradient differences and prove tight high-probability convergence results (including nearly optimal ones) for the new methods. In addition, we also develop new methods for composite and distributed variational inequalities and analyze the high-probability convergence of these methods.
Out-of-Domain Generalization in Dynamical Systems Reconstruction
Authors: Göring, Niclas Alexander and Hess, Florian and Brenner, Manuel and Monfared, Zahra and Durstewitz, Daniel
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In science we are interested in finding the governing equations, the dynamical rules, underlying empirical phenomena. While traditionally scientific models are derived through cycles of human insight and experimentation, recently deep learning (DL) techniques have been advanced to reconstruct dynamical systems (DS) directly from time series data. State-of-the-art dynamical systems reconstruction (DSR) methods show promise in capturing invariant and long-term properties of observed DS, but their ability to generalize to unobserved domains remains an open challenge. Yet, this is a crucial property we would expect from any viable scientific theory. In this work, we provide a formal framework that addresses generalization in DSR. We explain why and how out-of-domain (OOD) generalization (OODG) in DSR profoundly differs from OODG considered elsewhere in machine learning. We introduce mathematical notions based on topological concepts and ergodic theory to formalize the idea of learnability of a DSR model. We formally prove that black-box DL techniques, without adequate structural priors, generally will not be able to learn a generalizing DSR model. We also show this empirically, considering major classes of DSR algorithms proposed so far, and illustrate where and why they fail to generalize across the whole phase space. Our study provides the first comprehensive mathematical treatment of OODG in DSR, and gives a deeper conceptual understanding of where the fundamental problems in OODG lie and how they could possibly be addressed in practice.
MOMENT: A Family of Open Time-series Foundation Models
Authors: Goswami, Mononito and Szafer, Konrad and Choudhry, Arjun and Cai, Yifu and Li, Shuo and Dubrawski, Artur
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We introduce MOMENT, a family of open-source foundation models for general-purpose time series analysis. Pre-training large models on time series data is challenging due to (1) the absence of a large and cohesive public time series repository, and (2) diverse time series characteristics which make multi-dataset training onerous. Additionally, (3) experimental benchmarks to evaluate these models, especially in scenarios with limited resources, time, and supervision, are still in their nascent stages. To address these challenges, we compile a large and diverse collection of public time series, called the Time series Pile, and systematically tackle time series-specific challenges to unlock large-scale multi-dataset pre-training. Finally, we build on recent work to design a benchmark to evaluate time series foundation models on diverse tasks and datasets in limited supervision settings. Experiments on this benchmark demonstrate the effectiveness of our pre-trained models with minimal data and task-specific fine-tuning. Finally, we present several interesting empirical observations about large pre-trained time series models. Pre-trained models (AutonLab/MOMENT-1-large) and Time Series Pile (AutonLab/Timeseries-PILE) are available on Huggingface.
Weighted distance nearest neighbor condensing
Authors: Gottlieb, Lee-Ad and Sharabi, Timor and Weiss, Roi
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The problem of nearest neighbor condensing has enjoyed a long history of study, both in its theoretical and practical aspects. In this paper, we introduce the problem of weighted distance nearest neighbor condensing, where one assigns weights to each point of the condensed set, and then new points are labeled based on their weighted distance nearest neighbor in the condensed set. We study the theoretical properties of this new model, and show that it can produce dramatically better condensing than the standard nearest neighbor rule, yet is characterized by generalization bounds almost identical to the latter. We then suggest a condensing heuristic for our new problem. We demonstrate Bayes consistency for this heuristic, and also show promising empirical results.
Test-Time Degradation Adaptation for Open-Set Image Restoration
Authors: Gou, Yuanbiao and Zhao, Haiyu and Li, Boyun and Xiao, Xinyan and Peng, Xi
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In contrast to close-set scenarios that restore images from a predefined set of degradations, open-set image restoration aims to handle the unknown degradations that were unforeseen during the pretraining phase, which is less-touched as far as we know. This work study this challenging problem and reveal its essence as unidentified distribution shifts between the test and training data. Recently, test-time adaptation has emerged as a fundamental method to address this inherent disparities. Inspired by it, we propose a test-time degradation adaptation framework for open-set image restoration, which consists of three components, <em>i.e.</em>, i) a pre-trained and degradation-agnostic diffusion model for generating clean images, ii) a test-time degradation adapter adapts the unknown degradations based on the input image during the testing phase, and iii) the adapter-guided image restoration guides the model through the adapter to produce the corresponding clean image. Through experiments on multiple degradations, we show that our method achieves comparable even better performance than those task-specific methods. The code is available at https://github.com/XLearning-SCU/2024-ICML-TAO.
Learning Universal Predictors
Authors: Grau-Moya, Jordi and Genewein, Tim and Hutter, Marcus and Orseau, Laurent and Deletang, Gregoire and Catt, Elliot and Ruoss, Anian and Wenliang, Li Kevin and Mattern, Christopher and Aitchison, Matthew and Veness, Joel
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Meta-learning has emerged as a powerful approach to train neural networks to learn new tasks quickly from limited data by pre-training them on a broad set of tasks. But, what are the limits of meta-learning? In this work, we explore the potential of amortizing the most powerful universal predictor, namely Solomonoff Induction (SI), into neural networks via leveraging (memory-based) meta-learning to its limits. We use Universal Turing Machines (UTMs) to generate training data used to expose networks to a broad range of patterns. We provide theoretical analysis of the UTM data generation processes and meta-training protocols. We conduct comprehensive experiments with neural architectures (e.g. LSTMs, Transformers) and algorithmic data generators of varying complexity and universality. Our results suggest that UTM data is a valuable resource for meta-learning, and that it can be used to train neural networks capable of learning universal prediction strategies.
Long Range Propagation on Continuous-Time Dynamic Graphs
Authors: Gravina, Alessio and Lovisotto, Giulio and Gallicchio, Claudio and Bacciu, Davide and Grohnfeldt, Claas
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Learning Continuous-Time Dynamic Graphs (C-TDGs) requires accurately modeling spatio-temporal information on streams of irregularly sampled events. While many methods have been proposed recently, we find that most message passing-, recurrent- or self-attention-based methods perform poorly on <em>long-range</em> tasks. These tasks require correlating information that occurred "far" away from the current event, either spatially (higher-order node information) or along the time dimension (events occurred in the past). To address long-range dependencies, we introduce Continuous-Time Graph Anti-Symmetric Network (CTAN). Grounded within the ordinary differential equations framework, our method is designed for efficient propagation of information. In this paper, we show how CTAN’s (i) long-range modeling capabilities are substantiated by theoretical findings and how (ii) its empirical performance on synthetic long-range benchmarks and real-world benchmarks is superior to other methods. Our results motivate CTAN’s ability to propagate long-range information in C-TDGs as well as the inclusion of long-range tasks as part of temporal graph models evaluation.
The Expressive Power of Path-Based Graph Neural Networks
Authors: Graziani, Caterina and Drucks, Tamara and Jogl, Fabian and Bianchini, Monica and Scarselli, Franco and Gärtner, Thomas
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We systematically investigate the expressive power of path-based graph neural networks. While it has been shown that path-based graph neural networks can achieve strong empirical results, an investigation into their expressive power is lacking. Therefore, we propose PATH-WL, a general class of color refinement algorithms based on paths and shortest path distance information. We show that PATH-WL is incomparable to a wide range of expressive graph neural networks, can count cycles, and achieves strong empirical results on the notoriously difficult family of strongly regular graphs. Our theoretical results indicate that PATH-WL forms a new hierarchy of highly expressive graph neural networks.
Nonsmooth Implicit Differentiation: Deterministic and Stochastic Convergence Rates
Authors: Grazzi, Riccardo and Pontil, Massimiliano and Salzo, Saverio
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: We study the problem of efficiently computing the derivative of the fixed-point of a parametric nondifferentiable contraction map. This problem has wide applications in machine learning, including hyperparameter optimization, meta-learning and data poisoning attacks. We analyze two popular approaches: iterative differentiation (ITD) and approximate implicit differentiation (AID). A key challenge behind the nonsmooth setting is that the chain rule does not hold anymore. We build upon the work by Bolte et al. (2022), who prove linear convergence of nonsmooth ITD under a piecewise Lipschitz smooth assumption. In the deterministic case, we provide a linear rate for AID and an improved linear rate for ITD which closely match the ones for the smooth setting. We further introduce NSID, a new stochastic method to compute the implicit derivative when the contraction map is defined as the composition of an outer map and an inner map which is accessible only through a stochastic unbiased estimator. We establish rates for the convergence of NSID, encompassing the best available rates in the smooth setting. We also present illustrative experiments confirming our analysis.
Fine-grained Classes and How to Find Them
Authors: Grcic, Matej and Gadetsky, Artyom and Brbic, Maria
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: In many practical applications, coarse-grained labels are readily available compared to fine-grained labels that reflect subtle differences between classes. However, existing methods cannot leverage coarse labels to infer fine-grained labels in an unsupervised manner. To bridge this gap, we propose FALCON, a method that discovers fine-grained classes from coarsely labeled data without any supervision at the fine-grained level. FALCON simultaneously infers unknown fine-grained classes and underlying relationships between coarse and fine-grained classes. Moreover, FALCON is a modular method that can effectively learn from multiple datasets labeled with different strategies. We evaluate FALCON on eight image classification tasks and a single-cell classification task. FALCON outperforms baselines by a large margin, achieving 22% improvement over the best baseline on the tieredImageNet dataset with over 600 fine-grained classes.
AI Control: Improving Safety Despite Intentional Subversion
Authors: Greenblatt, Ryan and Shlegeris, Buck and Sachan, Kshitij and Roger, Fabien
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: As large language models (LLMs) become more powerful and are deployed more autonomously, it will be increasingly important to prevent them from causing harmful outcomes. To do so, safety measures either aim at making LLMs try to avoid harmful outcomes or aim at preventing LLMs from causing harmful outcomes, even if they try to cause them. In this paper, we focus on this second layer of defense. We develop and evaluate pipelines of safety techniques (protocols) that try to ensure safety despite intentional subversion - an approach we call AI control. We investigate a setting in which we want to solve a sequence of programming problems without ever submitting subtly wrong code, using access to a powerful but untrusted model (in our case, GPT-4), access to a less powerful trusted model (in our case, GPT-3.5), and limited access to high-quality trusted labor. We investigate a range of protocols and red-team them by exploring strategies that the untrusted model could use to subvert them. We find that using the trusted model to edit untrusted-model code or using the untrusted model as a monitor substantially improves on simple baselines.
Stochastic Localization via Iterative Posterior Sampling
Authors: Grenioux, Louis and Noble, Maxence and Gabrié, Marylou and Oliviero Durmus, Alain
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Building upon score-based learning, new interest in stochastic localization techniques has recently emerged. In these models, one seeks to noise a sample from the data distribution through a stochastic process, called observation process, and progressively learns a denoiser associated to this dynamics. Apart from specific applications, the use of stochastic localization for the problem of sampling from an unnormalized target density has not been explored extensively. This work contributes to fill this gap. We consider a general stochastic localization framework and introduce an explicit class of observation processes, associated with flexible denoising schedules. We provide a complete methodology, <em>Stochastic Localization via Iterative Posterior Sampling</em> (<b>SLIPS</b>), to obtain approximate samples of these dynamics, and as a by-product, samples from the target distribution. Our scheme is based on a Markov chain Monte Carlo estimation of the denoiser and comes with detailed practical guidelines. We illustrate the benefits and applicability of <b>SLIPS</b> on several benchmarks of multi-modal distributions, including Gaussian mixtures in increasing dimensions, Bayesian logistic regression and a high-dimensional field system from statistical-mechanics.
A Bayesian Approach to Online Planning
Authors: Greshler, Nir and Eli, David Ben and Rabinovitz, Carmel and Guetta, Gabi and Gispan, Liran and Zohar, Guy and Tamar, Aviv
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: The combination of Monte Carlo tree search and neural networks has revolutionized online planning. As neural network approximations are often imperfect, we ask whether uncertainty estimates about the network outputs could be used to improve planning. We develop a Bayesian planning approach that facilitates such uncertainty quantification, inspired by classical ideas from the meta-reasoning literature. We propose a Thompson sampling based algorithm for searching the tree of possible actions, for which we prove the first (to our knowledge) finite time Bayesian regret bound, and propose an efficient implementation for a restricted family of posterior distributions. In addition we propose a variant of the Bayes-UCB method applied to trees. Empirically, we demonstrate that on the ProcGen Maze and Leaper environments, when the uncertainty estimates are accurate but the neural network output is inaccurate, our Bayesian approach searches the tree much more effectively. In addition, we investigate whether popular uncertainty estimation methods are accurate enough to yield significant gains in planning.
Scaling Down Deep Learning with MNIST-1D
Authors: Greydanus, Samuel James and Kobak, Dmitry
Published in: Proceedings of the 41st International Conference on Machine Learning (Main Conference Track), 2024

Abstract: Although deep learning models have taken on commercial and political relevance, key aspects of their training and operation remain poorly understood. This has sparked interest in science of deep learning projects, many of which require large amounts of time, money, and electricity. But how much of this research really needs to occur at scale? In this paper, we introduce MNIST-1D: a minimalist, procedurally generated, low-memory, and low-compute alternative to classic deep learning benchmarks. Although the dimensionality of MNIST-1D is only 40 and its default training set size only 4000, MNIST-1D can be used to study inductive biases of different deep architectures, find lottery tickets, observe deep double descent, metalearn an activation function, and demonstrate guillotine regularization in self-supervised learning. All these experiments can be conducted on a GPU or often even on a CPU within minutes, allowing for fast prototyping, educational use cases, and cutting-edge research on a low budget.