mtybilly/Instruct2DS huggingface dataset:
Conditional Graph Information Bottleneck for Molecular Relational Learning
Authors: Namkyeong Lee, Dongmin Hyun, Gyoung S. Na, Sungwon Kim, Junseok Lee, Chanyoung Park
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Molecular relational learning, whose goal is to learn the interaction behavior between molecular pairs, got a surge of interest in molecular sciences due to its wide range of applications. Recently, graph neural networks have recently shown great success in molecular relational learning by modeling a molecule as a graph structure, and considering atom-level interactions between two molecules. Despite their success, existing molecular relational learning methods tend to overlook the nature of chemistry, i.e., a chemical compound is composed of multiple substructures such as functional groups that cause distinctive chemical reactions. In this work, we propose a novel relational learning framework, called CGIB, that predicts the interaction behavior between a pair of graphs by detecting core subgraphs therein. The main idea is, given a pair of graphs, to find a subgraph from a graph that contains the minimal sufficient information regarding the task at hand conditioned on the paired graph based on the principle of conditional graph information bottleneck. We argue that our proposed method mimics the nature of chemical reactions, i.e., the core substructure of a molecule varies depending on which other molecule it interacts with. Extensive experiments on various tasks with real-world datasets demonstrate the superiority of CGIB over state-of-the-art baselines. Our code is available at https://github.com/Namkyeong/CGIB.
Exploring Chemical Space with Score-based Out-of-distribution Generation
Authors: Seul Lee, Jaehyeong Jo, Sung Ju Hwang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: A well-known limitation of existing molecular generative models is that the generated molecules highly resemble those in the training set. To generate truly novel molecules that may have even better properties for de novo drug discovery, more powerful exploration in the chemical space is necessary. To this end, we propose Molecular Out-Of-distribution Diffusion(MOOD), a score-based diffusion scheme that incorporates out-of-distribution (OOD) control in the generative stochastic differential equation (SDE) with simple control of a hyperparameter, thus requires no additional costs. Since some novel molecules may not meet the basic requirements of real-world drugs, MOOD performs conditional generation by utilizing the gradients from a property predictor that guides the reverse-time diffusion process to high-scoring regions according to target properties such as protein-ligand interactions, drug-likeness, and synthesizability. This allows MOOD to search for novel and meaningful molecules rather than generating unseen yet trivial ones. We experimentally validate that MOOD is able to explore the chemical space beyond the training distribution, generating molecules that outscore ones found with existing methods, and even the top 0.01% of the original training pool. Our code is available at https://github.com/SeulLee05/MOOD.
Pix2Struct: Screenshot Parsing as Pretraining for Visual Language Understanding
Authors: Kenton Lee, Mandar Joshi, Iulia Raluca Turc, Hexiang Hu, Fangyu Liu, Julian Martin Eisenschlos, Urvashi Khandelwal, Peter Shaw, Ming-Wei Chang, Kristina Toutanova
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Visually-situated language is ubiquitous—sources range from textbooks with diagrams to web pages with images and tables, to mobile apps with buttons and forms. Perhaps due to this diversity, previous work has typically relied on domain-specific recipes with limited sharing of the underlying data, model architectures, and objectives. We present Pix2Struct, a pretrained image-to-text model for purely visual language understanding, which can be finetuned on tasks containing visually-situated language. Pix2Struct is pretrained by learning to parse masked screenshots of web pages into simplified HTML. The web, with its richness of visual elements cleanly reflected in the HTML structure, provides a large source of pretraining data well suited to the diversity of downstream tasks. Intuitively, this objective subsumes common pretraining signals such as OCR, language modeling, and image captioning. In addition to the novel pretraining strategy, we introduce a variable-resolution input representation and a more flexible integration of language and vision inputs, where language prompts such as questions are rendered directly on top of the input image. For the first time, we show that a single pretrained model can achieve state-of-the-art results in six out of nine tasks across four domains: documents, illustrations, user interfaces, and natural images.
FlexRound: Learnable Rounding based on Element-wise Division for Post-Training Quantization
Authors: Jung Hyun Lee, Jeonghoon Kim, Se Jung Kwon, Dongsoo Lee
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Post-training quantization (PTQ) has been gaining popularity for the deployment of deep neural networks on resource-limited devices since unlike quantization-aware training, neither a full training dataset nor end-to-end training is required at all. As PTQ schemes based on reconstructing each layer or block output turn out to be effective to enhance quantized model performance, recent works have developed algorithms to devise and learn a new weight-rounding scheme so as to better reconstruct each layer or block output. In this work, we propose a simple yet effective new weight-rounding mechanism for PTQ, coined FlexRound, based on element-wise division instead of typical element-wise addition such that FlexRound enables jointly learning a common quantization grid size as well as a different scale for each pre-trained weight. Thanks to the reciprocal rule of derivatives induced by element-wise division, FlexRound is inherently able to exploit pre-trained weights when updating their corresponding scales, and thus, flexibly quantize pre-trained weights depending on their magnitudes. We empirically validate the efficacy of FlexRound on a wide range of models and tasks. To the best of our knowledge, our work is the first to carry out comprehensive experiments on not only image classification and natural language understanding but also natural language generation, assuming a per-tensor uniform PTQ setting. Moreover, we demonstrate, for the first time, that large language models can be efficiently quantized, with only a negligible impact on performance compared to half-precision baselines, achieved by reconstructing the output in a block-by-block manner.
CoDi: Co-evolving Contrastive Diffusion Models for Mixed-type Tabular Synthesis
Authors: Chaejeong Lee, Jayoung Kim, Noseong Park
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: With growing attention to tabular data these days, the attempt to apply a synthetic table to various tasks has been expanded toward various scenarios. Owing to the recent advances in generative modeling, fake data generated by tabular data synthesis models become sophisticated and realistic. However, there still exists a difficulty in modeling discrete variables (columns) of tabular data. In this work, we propose to process continuous and discrete variables separately (but being conditioned on each other) by two diffusion models. The two diffusion models are co-evolved during training by reading conditions from each other. In order to further bind the diffusion models, moreover, we introduce a contrastive learning method with a negative sampling method. In our experiments with 11 real-world tabular datasets and 8 baseline methods, we prove the efficacy of the proposed method, called $\textttCoDi$. Our code is available at https://github.com/ChaejeongLee/CoDi.
Minimizing Trajectory Curvature of ODE-based Generative Models
Authors: Sangyun Lee, Beomsu Kim, Jong Chul Ye
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recent ODE/SDE-based generative models, such as diffusion models, rectified flows, and flow matching, define a generative process as a time reversal of a fixed forward process. Even though these models show impressive performance on large-scale datasets, numerical simulation requires multiple evaluations of a neural network, leading to a slow sampling speed. We attribute the reason to the high curvature of the learned generative trajectories, as it is directly related to the truncation error of a numerical solver. Based on the relationship between the forward process and the curvature, here we present an efficient method of training the forward process to minimize the curvature of generative trajectories without any ODE/SDE simulation. Experiments show that our method achieves a lower curvature than previous models and, therefore, decreased sampling costs while maintaining competitive performance. Code is available at https://github.com/sangyun884/fast-ode.
H-Likelihood Approach to Deep Neural Networks with Temporal-Spatial Random Effects for High-Cardinality Categorical Features
Authors: Hangbin Lee, Youngjo Lee
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Deep Neural Networks (DNNs) are one of the most powerful tools for prediction, but many of them implicitly assume that the data are statistically independent. However, in the real world, it is common for large-scale data to be clustered with temporal-spatial correlation structures. Variational approaches and integrated likelihood approaches have been proposed to obtain approximate maximum likelihood estimators (MLEs) for correlated data. However, due to the large size of data, they cannot provide exact MLEs. In this study, we propose a new hierarchical likelihood approach to DNNs with correlated random effects for clustered data. By jointly optimizing the the negative h-likelihood loss, we can provide exact MLEs for both mean and dispersion parameters, as well as the best linear unbiased predictors for the random effects. Moreover, the hierarchical likelihood allows a computable procedure for restricted maximum likelihood estimators of dispersion parameters. The proposed two-step algorithm enables online learning for the neural networks, whereas the integrated likelihood cannot decompose like a widely-used loss function in DNNs. The proposed h-likelihood approach offers several advantages, which we demonstrate through numerical studies and real data analyses.
On the Importance of Feature Decorrelation for Unsupervised Representation Learning in Reinforcement Learning
Authors: Hojoon Lee, Koanho Lee, Dongyoon Hwang, Hyunho Lee, Byungkun Lee, Jaegul Choo
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recently, unsupervised representation learning (URL) has improved the sample efficiency of Reinforcement Learning (RL) by pretraining a model from a large unlabeled dataset. The underlying principle of these methods is to learn temporally predictive representations by predicting future states in the latent space. However, an important challenge of this approach is the representational collapse, where the subspace of the latent representations collapses into a low-dimensional manifold. To address this issue, we propose a novel URL framework that causally predicts future states while increasing the dimension of the latent manifold by decorrelating the features in the latent space. Through extensive empirical studies, we demonstrate that our framework effectively learns predictive representations without collapse, which significantly improves the sample efficiency of state-of-the-art URL methods on the Atari 100k benchmark. The code is available at https://github.com/dojeon-ai/SimTPR.
HETAL: Efficient Privacy-preserving Transfer Learning with Homomorphic Encryption
Authors: Seewoo Lee, Garam Lee, Jung Woo Kim, Junbum Shin, Mun-Kyu Lee
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Transfer learning is a de facto standard method for efficiently training machine learning models for data-scarce problems by adding and fine-tuning new classification layers to a model pre-trained on large datasets. Although numerous previous studies proposed to use homomorphic encryption to resolve the data privacy issue in transfer learning in the machine learning as a service setting, most of them only focused on encrypted inference. In this study, we present HETAL, an efficient Homomorphic Encryption based Transfer Learning algorithm, that protects the client’s privacy in training tasks by encrypting the client data using the CKKS homomorphic encryption scheme. HETAL is the first practical scheme that strictly provides encrypted training, adopting validation-based early stopping and achieving the accuracy of nonencrypted training. We propose an efficient encrypted matrix multiplication algorithm, which is 1.8 to 323 times faster than prior methods, and a highly precise softmax approximation algorithm with increased coverage. The experimental results for five well-known benchmark datasets show total training times of 567–3442 seconds, which is less than an hour.
QASA: Advanced Question Answering on Scientific Articles
Authors: Yoonjoo Lee, Kyungjae Lee, Sunghyun Park, Dasol Hwang, Jaehyeon Kim, Hong-In Lee, Moontae Lee
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Reasoning is the crux of intellectual thinking. While question answering (QA) tasks are prolific with various computational models and benchmark datasets, they mostly tackle factoid or shallow QA without asking deeper understanding. Dual process theory asserts that human reasoning consists of associative thinking to collect relevant pieces of knowledge and logical reasoning to consciously conclude grounding on evidential rationale. Based on our intensive think-aloud study that revealed the three types of questions: surface, testing, and deep questions, we first propose the QASA benchmark that consists of 1798 novel question answering pairs that require full-stack reasoning on scientific articles in AI and ML fields. Then we propose the QASA approach that tackles the full-stack reasoning with large language models via associative selection, evidential rationale-generation, and systematic composition. Our experimental results show that QASA’s full-stack inference outperforms the state-of-the-art InstructGPT by a big margin. We also find that rationale-generation is critical for the performance gain, claiming how we should rethink advanced question answering. The dataset is available at https://github.com/lgresearch/QASA.
Demystifying Disagreement-on-the-Line in High Dimensions
Authors: Donghwan Lee, Behrad Moniri, Xinmeng Huang, Edgar Dobriban, Hamed Hassani
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Evaluating the performance of machine learning models under distribution shifts is challenging, especially when we only have unlabeled data from the shifted (target) domain, along with labeled data from the original (source) domain. Recent work suggests that the notion of <em>disagreement</em>, the degree to which two models trained with different randomness differ on the same input, is a key to tackling this problem. Experimentally, disagreement and prediction error have been shown to be strongly connected, which has been used to estimate model performance. Experiments have led to the discovery of the <em>disagreement-on-the-line</em> phenomenon, whereby the classification error under the target domain is often a linear function of the classification error under the source domain; and whenever this property holds, disagreement under the source and target domain follow the same linear relation. In this work, we develop a theoretical foundation for analyzing disagreement in high-dimensional random features regression; and study under what conditions the disagreement-on-the-line phenomenon occurs in our setting. Experiments on CIFAR-10-C, Tiny ImageNet-C, and Camelyon17 are consistent with our theory and support the universality of the theoretical findings.
On the Correctness of Automatic Differentiation for Neural Networks with Machine-Representable Parameters
Authors: Wonyeol Lee, Sejun Park, Alex Aiken
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recent work has shown that forward- and reverse- mode automatic differentiation (AD) over the reals is almost always correct in a mathematically precise sense. However, actual programs work with machine-representable numbers (e.g., floating-point numbers), not reals. In this paper, we study the correctness of AD when the parameter space of a neural network consists solely of machine-representable numbers. In particular, we analyze two sets of parameters on which AD can be incorrect: the incorrect set on which the network is differentiable but AD does not compute its derivative, and the non-differentiable set on which the network is non-differentiable. For a neural network with bias parameters, we first prove that the incorrect set is always empty. We then prove a tight bound on the size of the non-differentiable set, which is linear in the number of non-differentiabilities in activation functions, and give a simple necessary and sufficient condition for a parameter to be in this set. We further prove that AD always computes a Clarke subderivative even on the non-differentiable set. We also extend these results to neural networks possibly without bias parameters.
Implicit Jacobian regularization weighted with impurity of probability output
Authors: Sungyoon Lee, Jinseong Park, Jaewook Lee
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The success of deep learning is greatly attributed to stochastic gradient descent (SGD), yet it remains unclear how SGD finds well-generalized models. We demonstrate that SGD has an implicit regularization effect on the logit-weight Jacobian norm of neural networks. This regularization effect is weighted with the <em>impurity</em> of the probability output, and thus it is active in a certain phase of training. Moreover, based on these findings, we propose a novel optimization method that explicitly regularizes the Jacobian norm, which leads to similar performance as other state-of-the-art sharpness-aware optimization methods.
Unsupervised Skill Discovery for Learning Shared Structures across Changing Environments
Authors: Sang-Hyun Lee, Seung-Woo Seo
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Learning shared structures across changing environments enables an agent to efficiently retain obtained knowledge and transfer it between environments. A skill is a promising concept to represent shared structures. Several recent works proposed unsupervised skill discovery algorithms that can discover useful skills without a reward function. However, they focused on discovering skills in stationary environments or assumed that a skill being trained is fixed within an episode, which is insufficient to learn and represent shared structures. In this paper, we introduce a new unsupervised skill discovery algorithm that discovers a set of skills that can represent shared structures across changing environments. Our algorithm trains incremental skills and encourages a new skill to expand state coverage obtained with compositions of previously learned skills. We also introduce a skill evaluation process to prevent our skills from containing redundant skills, a common issue in previous work. Our experimental results show that our algorithm acquires skills that represent shared structures across changing maze navigation and locomotion environments. Furthermore, we demonstrate that our skills are more useful than baselines on downstream tasks.
Generalization Analysis for Contrastive Representation Learning
Authors: Yunwen Lei, Tianbao Yang, Yiming Ying, Ding-Xuan Zhou
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recently, contrastive learning has found impressive success in advancing the state of the art in solving various machine learning tasks. However, the existing generalization analysis is very limited or even not meaningful. In particular, the existing generalization error bounds depend linearly on the number $k$ of negative examples while it was widely shown in practice that choosing a large $k$ is necessary to guarantee good generalization of contrastive learning in downstream tasks. In this paper, we establish novel generalization bounds for contrastive learning which do not depend on $k$, up to logarithmic terms. Our analysis uses structural results on empirical covering numbers and Rademacher complexities to exploit the Lipschitz continuity of loss functions. For self-bounding Lipschitz loss functions, we further improve our results by developing optimistic bounds which imply fast rates in a low noise condition. We apply our results to learning with both linear representation and nonlinear representation by deep neural networks, for both of which we derive Rademacher complexity bounds to get improved generalization bounds.
Learning Control by Iterative Inversion
Authors: Gal Leibovich, Guy Jacob, Or Avner, Gal Novik, Aviv Tamar
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We propose <em>iterative inversion</em> - an algorithm for learning an inverse function without input-output pairs, but only with samples from the desired output distribution and access to the forward function. The key challenge is a <em>distribution shift</em> between the desired outputs and the outputs of an initial random guess, and we prove that iterative inversion can steer the learning correctly, under rather strict conditions on the function. We apply iterative inversion to learn control. Our input is a set of demonstrations of desired behavior, given as video embeddings of trajectories (without actions), and our method iteratively learns to imitate trajectories generated by the current policy, perturbed by random exploration noise. Our approach does not require rewards, and only employs supervised learning, which can be easily scaled to use state-of-the-art trajectory embedding techniques and policy representations. Indeed, with a VQ-VAE embedding, and a transformer-based policy, we demonstrate non-trivial continuous control on several tasks (videos available at https://sites.google.com/view/iter-inver). Further, we report an improved performance on imitating diverse behaviors compared to reward based methods.
Sampling-Based Accuracy Testing of Posterior Estimators for General Inference
Authors: Pablo Lemos, Adam Coogan, Yashar Hezaveh, Laurence Perreault-Levasseur
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Parameter inference, i.e. inferring the posterior distribution of the parameters of a statistical model given some data, is a central problem to many scientific disciplines. Posterior inference with generative models is an alternative to methods such as Markov Chain Monte Carlo, both for likelihood-based and simulation-based inference. However, assessing the accuracy of posteriors encoded in generative models is not straightforward. In this paper, we introduce "Tests of Accuracy with Random Points" (TARP) coverage testing as a method to estimate coverage probabilities of generative posterior estimators. Our method differs from previously-existing coverage-based methods, which require posterior evaluations. We prove that our approach is necessary and sufficient to show that a posterior estimator is accurate. We demonstrate the method on a variety of synthetic examples, and show that TARP can be used to test the results of posterior inference analyses in high-dimensional spaces. We also show that our method can detect inaccurate inferences in cases where existing methods fail.
Fast Inference from Transformers via Speculative Decoding
Authors: Yaniv Leviathan, Matan Kalman, Yossi Matias
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Inference from large autoregressive models like Transformers is slow - decoding K tokens takes K serial runs of the model. In this work we introduce speculative decoding - an algorithm to sample from autoregressive models faster without any changes to the outputs, by computing several tokens in parallel. At the heart of our approach lie the observations that (1) hard language-modeling tasks often include easier subtasks that can be approximated well by more efficient models, and (2) using speculative execution and a novel sampling method, we can make exact decoding from the large models faster, by running them in parallel on the outputs of the approximation models, potentially generating several tokens concurrently, and without changing the distribution. Our method can accelerate existing off-the-shelf models without retraining or architecture changes. We demonstrate it on T5-XXL and show a 2X-3X acceleration compared to the standard T5X implementation, with identical outputs.
Efficient Rate Optimal Regret for Adversarial Contextual MDPs Using Online Function Approximation
Authors: Orin Levy, Alon Cohen, Asaf Cassel, Yishay Mansour
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We present the OMG-CMDP! algorithm for regret minimization in adversarial Contextual MDPs. The algorithm operates under the minimal assumptions of realizable function class and access to online least squares and log loss regression oracles. Our algorithm is efficient (assuming efficient online regression oracles), simple and robust to approximation errors. It enjoys an $\widetildeO(H^2.5 \sqrt T|S||A| ( \mathcalR_TH(\mathcalO) + H łog(δ^-1) ))$ regret guarantee, with $T$ being the number of episodes, $S$ the state space, $A$ the action space, $H$ the horizon and $\mathcalR_TH(\mathcalO) = \mathcalR_TH(\mathcalO_sq^\mathcalF) + \mathcalR_TH(\mathcalO_log^\mathcalP)$ is the sum of the square and log-loss regression oracles’ regret, used to approximate the context-dependent rewards and dynamics, respectively. To the best of our knowledge, our algorithm is the first efficient rate optimal regret minimization algorithm for adversarial CMDPs that operates under the minimal standard assumption of online function approximation.
GLOBE-CE: A Translation Based Approach for Global Counterfactual Explanations
Authors: Dan Ley, Saumitra Mishra, Daniele Magazzeni
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Counterfactual explanations have been widely studied in explainability, with a range of application dependent methods prominent in fairness, recourse and model understanding. The major shortcoming associated with these methods, however, is their inability to provide explanations beyond the local or instance-level. While many works touch upon the notion of a global explanation, typically suggesting to aggregate masses of local explanations in the hope of ascertaining global properties, few provide frameworks that are both reliable and computationally tractable. Meanwhile, practitioners are requesting more efficient and interactive explainability tools. We take this opportunity to propose Global & Efficient Counterfactual Explanations (GLOBE-CE), a flexible framework that tackles the reliability and scalability issues associated with current state-of-the-art, particularly on higher dimensional datasets and in the presence of continuous features. Furthermore, we provide a unique mathematical analysis of categorical feature translations, utilising it in our method. Experimental evaluation with publicly available datasets and user studies demonstrate that GLOBE-CE performs significantly better than the current state-of-the-art across multiple metrics (e.g., speed, reliability).
TIPS: Topologically Important Path Sampling for Anytime Neural Networks
Authors: Guihong Li, Kartikeya Bhardwaj, Yuedong Yang, Radu Marculescu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Anytime neural networks (AnytimeNNs) are a promising solution to adaptively adjust the model complexity at runtime under various hardware resource constraints. However, the manually-designed AnytimeNNs are biased by designers’ prior experience and thus provide sub-optimal solutions. To address the limitations of existing hand-crafted approaches, we first model the training process of AnytimeNNs as a discrete-time Markov chain (DTMC) and use it to identify the paths that contribute the most to the training of AnytimeNNs. Based on this new DTMC-based analysis, we further propose TIPS, a framework to automatically design AnytimeNNs under various hardware constraints. Our experimental results show that TIPS can improve the convergence rate and test accuracy of AnytimeNNs. Compared to the existing AnytimeNNs approaches, TIPS improves the accuracy by 2%-6.6% on multiple datasets and achieves SOTA accuracy-FLOPs tradeoffs.
MAHALO: Unifying Offline Reinforcement Learning and Imitation Learning from Observations
Authors: Anqi Li, Byron Boots, Ching-An Cheng
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We study a new paradigm for sequential decision making, called offline policy learning from observations (PLfO). Offline PLfO aims to learn policies using datasets with substandard qualities: 1) only a subset of trajectories is labeled with rewards, 2) labeled trajectories may not contain actions, 3) labeled trajectories may not be of high quality, and 4) the data may not have full coverage. Such imperfection is common in real-world learning scenarios, and offline PLfO encompasses many existing offline learning setups, including offline imitation learning (IL), offline IL from observations (ILfO), and offline reinforcement learning (RL). In this work, we present a generic approach to offline PLfO, called Modality-agnostic Adversarial Hypothesis Adaptation for Learning from Observations (MAHALO). Built upon the pessimism concept in offline RL, MAHALO optimizes the policy using a performance lower bound that accounts for uncertainty due to the dataset’s insufficient coverage. We implement this idea by adversarially training data-consistent critic and reward functions, which forces the learned policy to be robust to data deficiency. We show that MAHALO consistently outperforms or matches specialized algorithms across a variety of offline PLfO tasks in theory and experiments. Our code is available at https://github.com/AnqiLi/mahalo.
Internet Explorer: Targeted Representation Learning on the Open Web
Authors: Alexander Cong Li, Ellis Langham Brown, Alexei A Efros, Deepak Pathak
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Vision models typically rely on fine-tuning general-purpose models pre-trained on large, static datasets. These general-purpose models only capture the knowledge within their pre-training datasets, which are tiny, out-of-date snapshots of the Internet—where billions of images are uploaded each day. We suggest an alternate approach: rather than hoping our static datasets transfer to our desired tasks after large-scale pre-training, we propose dynamically utilizing the Internet to quickly train a small-scale model that does extremely well on a target dataset. Our approach, called Internet Explorer, explores the web in a self-supervised manner to progressively find relevant examples that improve performance on a desired target dataset. It cycles between searching for images on the Internet with text queries, self-supervised training on downloaded images, determining which images were useful, and prioritizing what to search for next. We evaluate Internet Explorer across several datasets and show that it outperforms or matches CLIP oracle performance using just a single GPU desktop to actively query the Internet for 30-40 hours.
Prototype-oriented unsupervised anomaly detection for multivariate time series
Authors: Yuxin Li, Wenchao Chen, Bo Chen, Dongsheng Wang, Long Tian, Mingyuan Zhou
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Unsupervised anomaly detection (UAD) of multivariate time series (MTS) aims to learn robust representations of normal multivariate temporal patterns. Existing UAD methods try to learn a fixed set of mappings for each MTS, entailing expensive computation and limited model adaptation. To address this pivotal issue, we propose a prototype-oriented UAD (PUAD) method under a probabilistic framework. Specifically, instead of learning the mappings for each MTS, the proposed PUAD views multiple MTSs as the distribution over a group of prototypes, which are extracted to represent a diverse set of normal patterns. To learn and regulate the prototypes, PUAD introduces a reconstruction-based unsupervised anomaly detection approach, which incorporates a prototype-oriented optimal transport method into a Transformer-powered probabilistic dynamical generative framework. Leveraging meta-learned transferable prototypes, PUAD can achieve high model adaptation capacity for new MTSs. Experiments on five public MTS datasets all verify the effectiveness of the proposed UAD method.
Learning Preconditioners for Conjugate Gradient PDE Solvers
Authors: Yichen Li, Peter Yichen Chen, Tao Du, Wojciech Matusik
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Efficient numerical solvers for partial differential equations empower science and engineering. One commonly employed numerical solver is the preconditioned conjugate gradient (PCG) algorithm, whose performance is largely affected by the preconditioner quality. However, designing high-performing preconditioner with traditional numerical methods is highly non-trivial, often requiring problem-specific knowledge and meticulous matrix operations. We present a new method that leverages learning-based approach to obtain an approximate matrix factorization to the system matrix to be used as a preconditioner in the context of PCG solvers. Our high-level intuition comes from the shared property between preconditioners and network-based PDE solvers that excels at obtaining approximate solutions at a low computational cost. Such observation motivates us to represent preconditioners as graph neural networks (GNNs). In addition, we propose a new loss function that rewrites traditional preconditioner metrics to incorporate inductive bias from PDE data distributions, enabling effective training of high-performing preconditioners. We conduct extensive experiments to demonstrate the efficacy and generalizability of our proposed approach on solving various 2D and 3D linear second-order PDEs.
Parallel $Q$-Learning: Scaling Off-policy Reinforcement Learning under Massively Parallel Simulation
Authors: Zechu Li, Tao Chen, Zhang-Wei Hong, Anurag Ajay, Pulkit Agrawal
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Reinforcement learning is time-consuming for complex tasks due to the need for large amounts of training data. Recent advances in GPU-based simulation, such as Isaac Gym, have sped up data collection thousands of times on a commodity GPU. Most prior works have used on-policy methods like PPO due to their simplicity and easy-to-scale nature. Off-policy methods are more sample-efficient, but challenging to scale, resulting in a longer wall-clock training time. This paper presents a novel Parallel Q-Learning (PQL) scheme that outperforms PPO in terms of wall-clock time and maintains superior sample efficiency. The driving force lies in the parallelization of data collection, policy function learning, and value function learning. Different from prior works on distributed off-policy learning, such as Apex, our scheme is designed specifically for massively parallel GPU-based simulation and optimized to work on a single workstation. In experiments, we demonstrate the capability of scaling up Q-learning methods to tens of thousands of parallel environments and investigate important factors that can affect learning speed, including the number of parallel environments, exploration strategies, batch size, GPU models, etc. The code is available at https://github.com/Improbable-AI/pql.
Minimum Width of Leaky-ReLU Neural Networks for Uniform Universal Approximation
Authors: Li'Ang Li, Yifei Duan, Guanghua Ji, Yongqiang Cai
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The study of universal approximation properties (UAP) for neural networks (NN) has a long history. When the network width is unlimited, only a single hidden layer is sufficient for UAP. In contrast, when the depth is unlimited, the width for UAP needs to be not less than the critical width $w^*_\min=\max(d_x,d_y)$, where $d_x$ and $d_y$ are the dimensions of the input and output, respectively. Recently, (Cai, 2022) shows that a leaky-ReLU NN with this critical width can achieve UAP for $L^p$ functions on a compact domain $\mathcalK$, <em>i.e.,</em> the UAP for $L^p(\mathcalK,ℝ^d_y)$. This paper examines a uniform UAP for the function class $C(\mathcalK,ℝ^d_y)$ and gives the exact minimum width of the leaky-ReLU NN as $w_\min=\max(d_x+1,d_y)+1_d_y=d_x+1$, which involves the effects of the output dimensions. To obtain this result, we propose a novel lift-flow-discretization approach that shows that the uniform UAP has a deep connection with topological theory.
FAIRER: Fairness as Decision Rationale Alignment
Authors: Tianlin Li, Qing Guo, Aishan Liu, Mengnan Du, Zhiming Li, Yang Liu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Deep neural networks (DNNs) have made significant progress, but often suffer from fairness issues, as deep models typically show distinct accuracy differences among certain subgroups (e.g., males and females). Existing research addresses this critical issue by employing fairness-aware loss functions to constrain the last-layer outputs and directly regularize DNNs. Although the fairness of DNNs is improved, it is unclear how the trained network makes a fair prediction, which limits future fairness improvements. In this paper, we investigate fairness from the perspective of decision rationale and define the parameter parity score to characterize the fair decision process of networks by analyzing neuron influence in various subgroups. Extensive empirical studies show that the unfair issue could arise from the unaligned decision rationales of subgroups. Existing fairness regularization terms fail to achieve decision rationale alignment because they only constrain last-layer outputs while ignoring intermediate neuron alignment. To address the issue, we formulate the fairness as a new task, i.e., decision rationale alignment that requires DNNs’ neurons to have consistent responses on subgroups at both intermediate processes and the final prediction. To make this idea practical during optimization, we relax the naive objective function and propose gradient-guided parity alignment, which encourages gradient-weighted consistency of neurons across subgroups. Extensive experiments on a variety of datasets show that our method can significantly enhance fairness while sustaining a high level of accuracy and outperforming other approaches by a wide margin.
RACE: Improve Multi-Agent Reinforcement Learning with Representation Asymmetry and Collaborative Evolution
Authors: Pengyi Li, Jianye Hao, Hongyao Tang, Yan Zheng, Xian Fu
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Multi-Agent Reinforcement Learning (MARL) has demonstrated its effectiveness in learning collaboration, but it often struggles with low-quality reward signals and high non-stationarity. In contrast, Evolutionary Algorithm (EA) has shown better convergence, robustness, and signal quality insensitivity. This paper introduces a hybrid framework, Representation Asymmetry and Collaboration Evolution (RACE), which combines EA and MARL for efficient collaboration. RACE maintains a MARL team and a population of EA teams. To enable efficient knowledge sharing and policy exploration, RACE decomposes the policies of different teams controlling the same agent into a shared nonlinear observation representation encoder and individual linear policy representations. To address the partial observation issue, we introduce Value-Aware Mutual Information Maximization to enhance the shared representation with useful information about superior global states. EA evolves the population using novel agent-level crossover and mutation operators, offering diverse experiences for MARL. Concurrently, MARL optimizes its policies and injects them into the population for evolution. The experiments on challenging continuous and discrete tasks demonstrate that RACE significantly improves the basic algorithms, consistently outperforming other algorithms. Our code is available at https://github.com/yeshenpy/RACE.
Adversarial Collaborative Learning on Non-IID Features
Authors: Qinbin Li, Bingsheng He, Dawn Song
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Federated Learning (FL) has been a popular approach to enable collaborative learning on multiple parties without exchanging raw data. However, the model performance of FL may degrade a lot due to non-IID data. While many FL algorithms focus on non-IID labels, FL on non-IID features has largely been overlooked. Different from typical FL approaches, the paper proposes a new learning concept called ADCOL (Adversarial Collaborative Learning) for non-IID features. Instead of adopting the widely used model-averaging scheme, ADCOL conducts training in an adversarial way: the server aims to train a discriminator to distinguish the representations of the parties, while the parties aim to generate a common representation distribution. Our experiments show that ADCOL achieves better performance than state-of-the-art FL algorithms on non-IID features.
Near-optimal Conservative Exploration in Reinforcement Learning under Episode-wise Constraints
Authors: Donghao Li, Ruiquan Huang, Cong Shen, Jing Yang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: This paper investigates conservative exploration in reinforcement learning where the performance of the learning agent is guaranteed to be above a certain threshold throughout the learning process. It focuses on the tabular episodic Markov Decision Process (MDP) setting that has finite states and actions. With the knowledge of an existing safe baseline policy, an algorithms termed as StepMix is proposed to balance the exploitation and exploration while ensuring that the conservative constraint is never violated in each episode with high probability. StepMix features a unique design of a mixture policy that adaptively and smoothly interpolates between the baseline policy and the optimistic policy. Theoretical analysis shows that StepMix achieves near-optimal regret order as in the constraint-free setting, indicating that obeying the stringent episode-wise conservative constraint does not compromise the learning performance. Besides, a randomization based EpsMix algorithm is also proposed and shown the achieve the same performance as StepMix. The algorithm design and theoretical analysis are further extended to the setting where the baseline policy is not given a priori but must be learned from an offline dataset, and it is proved that similar conservative guarantee and regret can be achieved if the offline dataset is sufficiently large. Experiment results corroborate the theoretical analysis and demonstrate the effectiveness of the proposed conservative exploration strategies.
Transformers as Algorithms: Generalization and Stability in In-context Learning
Authors: Yingcong Li, Muhammed Emrullah Ildiz, Dimitris Papailiopoulos, Samet Oymak
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In-context learning (ICL) is a type of prompting where a transformer model operates on a sequence of (input, output) examples and performs inference on-the-fly. In this work, we formalize in-context learning as an algorithm learning problem where a transformer model implicitly constructs a hypothesis function at inference-time. We first explore the statistical aspects of this abstraction through the lens of multitask learning: We obtain generalization bounds for ICL when the input prompt is (1) a sequence of i.i.d. (input, label) pairs or (2) a trajectory arising from a dynamical system. The crux of our analysis is relating the excess risk to the stability of the algorithm implemented by the transformer. We characterize when transformer/attention architecture provably obeys the stability condition and also provide empirical verification. For generalization on unseen tasks, we identify an inductive bias phenomenon in which the transfer learning risk is governed by the task complexity and the number of MTL tasks in a highly predictable manner. Finally, we provide numerical evaluations that (1) demonstrate transformers can indeed implement near-optimal algorithms on classical regression problems with i.i.d. and dynamic data, (2) provide insights on stability, and (3) verify our theoretical predictions.
Improving Hyperparameter Learning under Approximate Inference in Gaussian Process Models
Authors: Rui Li, S. T. John, Arno Solin
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Approximate inference in Gaussian process (GP) models with non-conjugate likelihoods gets entangled with the learning of the model hyperparameters. We improve hyperparameter learning in GP models and focus on the interplay between variational inference (VI) and the learning target. While VI’s lower bound to the marginal likelihood is a suitable objective for inferring the approximate posterior, we show that a direct approximation of the marginal likelihood as in Expectation Propagation (EP) is a better learning objective for hyperparameter optimization. We design a hybrid training procedure to bring the best of both worlds: it leverages conjugate-computation VI for inference and uses an EP-like marginal likelihood approximation for hyperparameter learning. We compare VI, EP, Laplace approximation, and our proposed training procedure and empirically demonstrate the effectiveness of our proposal across a wide range of data sets.