ICML 2023 论文列表

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 *impurity* 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.

The learnware paradigm aims to build a learnware market containing numerous learnwares, each of which is a well-performing machine learning model with a corresponding specification to describe its functionality so that future users can identify useful models for reuse according to their own requirements. With the learnware paradigm, model developers can spontaneously submit models to the market without leaking data privacy, and users can leverage models in the market to accomplish different machine learning tasks without having to build models from scratch. Recent studies have attempted to realize the model specification through Reduced Kernel Mean Embedding (RKME). In this paper, we make an attempt to improve the effectiveness of RKME specification for heterogeneous label spaces, where the learnware market does not contain a model that has the same label space as the user's task, by considering a class-specific model specification explicitly, along with a class-wise learnware identification method. Both theoretical and empirical analyses show that our proposal can quickly and accurately find useful learnwares that satisfy users' requirements. Moreover, we find that for a specific task, reusing a small model identified via the specification performs better than directly reusing a pre-trained generic big model.

Attention-based graph neural networks (GNNs), such as graph attention networks (GATs), have become popular neural architectures for processing graph-structured data and learning node embeddings. Despite their empirical success, these models rely on labeled data and the theoretical properties of these models have yet to be fully understood. In this work, we propose a novel attention-based node embedding framework for graphs. Our framework builds upon a hierarchical kernel for multisets of subgraphs around nodes (e.g. neighborhoods) and each kernel leverages the geometry of a smooth statistical manifold to compare pairs of multisets, by ``projecting'' the multisets onto the manifold. By explicitly computing node embeddings with a manifold of Gaussian mixtures, our method leads to a new attention mechanism for neighborhood aggregation. We provide theoretical insights into generalizability and expressivity of our embeddings, contributing to a deeper understanding of attention-based GNNs. We propose both efficient unsupervised and supervised methods for learning the embeddings. Through experiments on several node classification benchmarks, we demonstrate that our proposed method outperforms existing attention-based graph models like GATs. Our code is available at https://github.com/BorgwardtLab/fisher_information_embedding.

In multi-agent reinforcement learning (MARL), independent learning (IL) often shows remarkable performance and easily scales with the number of agents. Yet, using IL can be inefficient and runs the risk of failing to successfully train, particularly in scenarios that require agents to coordinate their actions. Using centralised learning (CL) enables MARL agents to quickly learn how to coordinate their behaviour but employing CL everywhere is often prohibitively expensive in real-world applications. Besides, using CL in value-based methods often needs strong representational constraints (e.g. individual-global-max condition) that can lead to poor performance if violated. In this paper, we introduce a novel plug & play IL framework named Multi-Agent Network Selection Algorithm (MANSA) which selectively employs CL only at states that require coordination. At its core, MANSA has an additional agent that uses switching controls to quickly learn the best states to activate CL during training, using CL only where necessary and vastly reducing the computational burden of CL. Our theory proves MANSA preserves cooperative MARL convergence properties, boosts IL performance and can optimally make use of a fixed budget on the number CL calls. We show empirically in Level-based Foraging (LBF) and StarCraft Multi-agent Challenge (SMAC) that MANSA achieves fast, superior and more reliable performance while making 40% fewer CL calls in SMAC and using CL at only 1% CL calls in LBF.

In goal-reaching reinforcement learning (RL), the optimal value function has a particular geometry, called quasimetrics structure. This paper introduces Quasimetric Reinforcement Learning (QRL), a new RL method that utilizes quasimetric models to learn optimal value functions. Distinct from prior approaches, the QRL objective is specifically designed for quasimetrics, and provides strong theoretical recovery guarantees. Empirically, we conduct thorough analyses on a discretized MountainCar environment, identifying properties of QRL and its advantages over alternatives. On offline and online goal-reaching benchmarks, QRL also demonstrates improved sample efficiency and performance, across both state-based and image-based observations.

We study reward-free reinforcement learning (RL) with linear function approximation, where the agent works in two phases: (1) in the exploration phase, the agent interacts with the environment but cannot access the reward; and (2) in the planning phase, the agent is given a reward function and is expected to find a near-optimal policy based on samples collected in the exploration phase. The sample complexities of existing reward-free algorithms have a polynomial dependence on the planning horizon, which makes them intractable for long planning horizon RL problems. In this paper, we propose a new reward-free algorithm for learning linear mixture Markov decision processes (MDPs), where the transition probability can be parameterized as a linear combination of known feature mappings. At the core of our algorithm is uncertainty-weighted value-targeted regression with exploration-driven pseudo-reward and a high-order moment estimator for the aleatoric and epistemic uncertainties. When the total reward is bounded by $1$, we show that our algorithm only needs to explore $\tilde O\left( d^2\varepsilon^{-2}\right)$ episodes to find an $\varepsilon$-optimal policy, where $d$ is the dimension of the feature mapping. The sample complexity of our algorithm only has a polylogarithmic dependence on the planning horizon and therefore is "horizon-free''. In addition, we provide an $\Omega\left(d^2\varepsilon^{-2}\right)$ sample complexity lower bound, which matches the sample complexity of our algorithm up to logarithmic factors, suggesting that our algorithm is optimal.

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 *disagreement*, 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 *disagreement-on-the-line* 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.

Visualization is a crucial step in exploratory data analysis. One possible approach is to train an autoencoder with low-dimensional latent space. Large network depth and width can help unfolding the data. However, such expressive networks can achieve low reconstruction error even when the latent representation is distorted. To avoid such misleading visualizations, we propose first a differential geometric perspective on the decoder, leading to insightful diagnostics for an embedding's distortion, and second a new regularizer mitigating such distortion. Our ``Geometric Autoencoder'' avoids stretching the embedding spuriously, so that the visualization captures the data structure more faithfully. It also flags areas where little distortion could not be achieved, thus guarding against misinterpretation.

Recently, Language Models (LMs) instruction-tuned on multiple tasks, also known as multitask-prompted fine-tuning (MT), have shown capabilities to generalize to unseen tasks. Previous work has shown that scaling the number of finetuning datasets and instructions is the key component in making stronger MT LMs. In this work, we report surprising findings that show an expert LM trained on just a single task can outperform an MT LM trained with 300+ different tasks on 11 different unseen datasets and on 13 datasets of the BIG-bench benchmark by an average of 3.20% and 1.29%, respectively. This finding casts doubt on the previously held belief that simply scaling the number of tasks makes stronger MT LMs. Leveraging this finding, we further show that this distributed approach of training multiple expert LMs instead of a single MT LM for zero-shot inference possesses many benefits including (1) avoiding negative task transfer that often occurs during instruction tuning, (2) being able to continually learn new tasks without having to re-train on previous tasks to avoid catastrophic forgetting, and (3) showing compositional capabilities when merging individual experts together.

Due to the unsupervised nature of anomaly detection, the key to fueling deep models is finding supervisory signals. Different from current reconstruction-guided generative models and transformation-based contrastive models, we devise novel data-driven supervision for tabular data by introducing a characteristic -- scale -- as data labels. By representing varied sub-vectors of data instances, we define scale as the relationship between the dimensionality of original sub-vectors and that of representations. Scales serve as labels attached to transformed representations, thus offering ample labeled data for neural network training. This paper further proposes a scale learning-based anomaly detection method. Supervised by the learning objective of scale distribution alignment, our approach learns the ranking of representations converted from varied subspaces of each data instance. Through this proxy task, our approach models inherent regularities and patterns within data, which well describes data "normality". Abnormal degrees of testing instances are obtained by measuring whether they fit these learned patterns. Extensive experiments show that our approach leads to significant improvement over state-of-the-art generative/contrastive anomaly detection methods.

Existing theoretical studies on offline reinforcement learning (RL) mostly consider a dataset sampled directly from the target task. In practice, however, data often come from several heterogeneous but related sources. Motivated by this gap, this work aims at rigorously understanding offline RL with multiple datasets that are collected from randomly perturbed versions of the target task instead of from itself. An information-theoretic lower bound is derived, which reveals a necessary requirement on the number of involved sources in addition to that on the number of data samples. Then, a novel HetPEVI algorithm is proposed, which simultaneously considers the sample uncertainties from a finite number of data samples per data source and the source uncertainties due to a finite number of available data sources. Theoretical analyses demonstrate that HetPEVI can solve the target task as long as the data sources collectively provide a good data coverage. Moreover, HetPEVI is demonstrated to be optimal up to a polynomial factor of the horizon length. Finally, the study is extended to offline Markov games and offline robust RL, which demonstrates the generality of the proposed designs and theoretical analyses.

Policy optimization methods with function approximation are widely used in multi-agent reinforcement learning. However, it remains elusive how to design such algorithms with statistical guarantees. Leveraging a multi-agent performance difference lemma that characterizes the landscape of multi-agent policy optimization, we find that the localized action value function serves as an ideal descent direction for each local policy. Motivated by the observation, we present a multi-agent PPO algorithm in which the local policy of each agent is updated similarly to vanilla PPO. We prove that with standard regularity conditions on the Markov game and problem-dependent quantities, our algorithm converges to the globally optimal policy at a sublinear rate. We extend our algorithm to the off-policy setting and introduce pessimism to policy evaluation, which aligns with experiments. To our knowledge, this is the first provably convergent multi-agent PPO algorithm in cooperative Markov games.

Variational auto-encoders are powerful probabilistic models in generative tasks but suffer from generating low-quality samples which are caused by the holes in the prior. We propose the Coupled Variational Auto-Encoder (C-VAE), which formulates the VAE problem as one of Optimal Transport (OT) between the prior and data distributions. The C-VAE allows greater flexibility in priors and natural resolution of the prior hole problem by enforcing coupling between the prior and the data distribution and enables flexible optimization through the primal, dual, and semi-dual formulations of entropic OT. Simulations on synthetic and real data show that the C-VAE outperforms alternatives including VAE, WAE, and InfoVAE in fidelity to the data, quality of the latent representation, and in quality of generated samples.

In a *backdoor attack*, an adversary inserts maliciously constructed backdoor examples into a training set to make the resulting model vulnerable to manipulation. Defending against such attacks involves viewing inserted examples as outliers in the training set and using techniques from robust statistics to detect and remove them. In this work, we present a different approach to the backdoor attack problem. Specifically, we show that without structural information about the training data distribution, backdoor attacks are *indistinguishable* from naturally-occuring features in the data---and thus impossible to "detect" in a general sense. Then, guided by this observation, we revisit existing defenses against backdoor attacks and characterize the (often latent) assumptions they make, and on which they depend. Finally, we explore an alternative perspective on backdoor attacks: one that assumes these attacks correspond to the *strongest* feature in the training data. Under this assumption (which we make formal) we develop a new primitive for detecting backdoor attacks. Our primitive naturally gives rise to a detection algorithm that comes with theoretical guarantees, and is effective in practice.

We present AIRS: **A**utomatic **I**ntrinsic **R**eward **S**haping that intelligently and adaptively provides high-quality intrinsic rewards to enhance exploration in reinforcement learning (RL). More specifically, AIRS selects shaping function from a predefined set based on the estimated task return in real-time, providing reliable exploration incentives and alleviating the biased objective problem. Moreover, we develop an intrinsic reward toolkit to provide efficient and reliable implementations of diverse intrinsic reward approaches. We test AIRS on various tasks of MiniGrid, Procgen, and DeepMind Control Suite. Extensive simulation demonstrates that AIRS can outperform the benchmarking schemes and achieve superior performance with simple architecture.

Score-based generative modeling, informally referred to as diffusion models, continue to grow in popularity across several important domains and tasks. While they provide high-quality and diverse samples from empirical distributions, important questions remain on the reliability and trustworthiness of these sampling procedures for their responsible use in critical scenarios. Conformal prediction is a modern tool to construct finite-sample, distribution-free uncertainty guarantees for any black-box predictor. In this work, we focus on image-to-image regression tasks and we present a generalization of the Risk-Controlling Prediction Sets (RCPS) procedure, that we term $K$-RCPS, which allows to $(i)$ provide entrywise calibrated intervals for future samples of any diffusion model, and $(ii)$ control a certain notion of risk with respect to a ground truth image with minimal mean interval length. Differently from existing conformal risk control procedures, ours relies on a novel convex optimization approach that allows for multidimensional risk control while provably minimizing the mean interval length. We illustrate our approach on two real-world image denoising problems: on natural images of faces as well as on computed tomography (CT) scans of the abdomen, demonstrating state of the art performance.

Sequential learning with Gaussian processes (GPs) is challenging when access to past data is limited, for example, in continual and active learning. In such cases, errors can accumulate over time due to inaccuracies in the posterior, hyperparameters, and inducing points, making accurate learning challenging. Here, we present a method to keep all such errors in check using the recently proposed dual sparse variational GP. Our method enables accurate inference for generic likelihoods and improves learning by actively building and updating a memory of past data. We demonstrate its effectiveness in several applications involving Bayesian optimization, active learning, and continual learning.

Self-supervised learning on large-scale Vision Transformers (ViTs) as pre-training methods has achieved promising downstream performance. Yet, how much these pre-training paradigms promote lightweight ViTs' performance is considerably less studied. In this work, we develop and benchmark several self-supervised pre-training methods on image classification tasks and some downstream dense prediction tasks. We surprisingly find that if proper pre-training is adopted, even vanilla lightweight ViTs show comparable performance to previous SOTA networks with delicate architecture design. It breaks the recently popular conception that vanilla ViTs are not suitable for vision tasks in lightweight regimes. We also point out some defects of such pre-training, e.g., failing to benefit from large-scale pre-training data and showing inferior performance on data-insufficient downstream tasks. Furthermore, we analyze and clearly show the effect of such pre-training by analyzing the properties of the layer representation and attention maps for related models. Finally, based on the above analyses, a distillation strategy during pre-training is developed, which leads to further downstream performance improvement for MAE-based pre-training. Code is available at https://github.com/wangsr126/mae-lite.

While deep neural networks play significant roles in many research areas, they are also prone to overfitting problems under limited data instances. To overcome overfitting, this paper introduces the first active learning method to incorporate the sharpness of loss space into the acquisition function. Specifically, our proposed method, Sharpness-Aware Active Learning (SAAL), constructs its acquisition function by selecting unlabeled instances whose perturbed loss becomes maximum. Unlike the Sharpness-Aware learning with fully-labeled datasets, we design a pseudo-labeling mechanism to anticipate the perturbed loss w.r.t. the ground-truth label, which we provide the theoretical bound for the optimization. We conduct experiments on various benchmark datasets for vision-based tasks in image classification, object detection, and domain adaptive semantic segmentation. The experimental results confirm that SAAL outperforms the baselines by selecting instances that have the potentially maximal perturbation on the loss. The code is available at https://github.com/YoonyeongKim/SAAL.