ICML 2024 论文列表

A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions they can represent, but whether GNNs will learn desired functions during the optimization process remains less clear. To fill this gap, we study their training dynamics in function space. In particular, we find that the optimization of GNNs through gradient descent implicitly leverages the graph structure to update the learned function. This phenomenon is dubbed as kernel-graph alignment, which has been empirically and theoretically corroborated. This new analytical framework from the optimization perspective enables interpretable explanations of when and why the learned GNN functions generalize, which are relevant to their limitations on heterophilic graphs. From a practical standpoint, it also provides high-level principles for designing new algorithms. We exemplify this by showing that a simple and efficient non-parametric algorithm, obtained by explicitly using graph structure to update the learned function, can consistently compete with nonlinear GNNs.

We propose a model-based offline reinforcement learning (RL) algorithm for confounded partially observable Markov decision processes (POMDPs) under general function approximations and show it is provably efficient under some technical conditions such as the partial coverage imposed on the offline data distribution. Specifically, we first establish a novel model-based identification result for learning the effect of any action on the reward and future transitions in the confounded POMDP. Using this identification result, we then design a nonparametric two-stage estimation procedure to construct an estimator for off-policy evaluation (OPE), which permits general function approximations. Finally, we learn the optimal policy by performing a conservative policy optimization within the confidence regions based on the proposed estimation procedure for OPE. Under some mild conditions, we establish a finite-sample upper bound on the suboptimality of the learned policy in finding the optimal one, which depends on the sample size and the length of horizons polynomially.

In large deep neural networks that seem to perform surprisingly well on many tasks, we also observe a few failures related to accuracy, social biases, and alignment with human values, among others. Therefore, before deploying these models, it is crucial to characterize this failure landscape for engineers to debug and legislative bodies to audit models. Nevertheless, it is infeasible to exhaustively test for all possible combinations of factors that could lead to a model's failure. In this paper, we introduce a post-hoc method that utilizes *deep reinforcement learning* to explore and construct the landscape of failure modes in pre-trained discriminative and generative models. With the aid of limited human feedback, we then demonstrate how to restructure the failure landscape to be more desirable by moving away from the discovered failure modes. We empirically show the effectiveness of the proposed method across common Computer Vision, Natural Language Processing, and Vision-Language tasks.

We study contextual bandits with low-rank structure where, in each round, if the (context, arm) pair $(i,j)\in [m]\times [n]$ is selected, the learner observes a noisy sample of the $(i,j)$-th entry of an unknown low-rank reward matrix. Successive contexts are generated randomly in an i.i.d. manner and are revealed to the learner. For such bandits, we present efficient algorithms for policy evaluation, best policy identification and regret minimization. For policy evaluation and best policy identification, we show that our algorithms are nearly minimax optimal. For instance, the number of samples required to return an $\varepsilon$-optimal policy with probability at least $1-\delta$ typically scales as $\frac{m+n}{\varepsilon^2}\log(1/\delta)$. Our regret minimization algorithm enjoys minimax guarantees typically scaling as $r^{5/4}(m+n)^{3/4}\sqrt{T}$, which improves over existing algorithms. All the proposed algorithms consist of two phases: they first leverage spectral methods to estimate the left and right singular subspaces of the low-rank reward matrix. We show that these estimates enjoy tight error guarantees in the two-to-infinity norm. This in turn allows us to reformulate our problems as a misspecified linear bandit problem with dimension roughly $r(m+n)$ and misspecification controlled by the subspace recovery error, as well as to design the second phase of our algorithms efficiently.

Deep generative models like GAN and VAE have shown impressive results in generating unconstrained objects like images. However, many design settings arising in industrial design, material science, computer graphics and more require that the generated objects satisfy hard combinatorial constraints or meet objectives in addition to modeling a data distribution. To address this, we propose GenCO, a generative framework that guarantees constraint satisfaction throughout training by leveraging differentiable combinatorial solvers to enforce feasibility. GenCO imposes the generative loss on provably feasible solutions rather than intermediate soft solutions, meaning that the deep generative network can focus on ensuring the generated objects match the data distribution without having to also capture feasibility. This shift enables practitioners to enforce hard constraints on the generated outputs during end-to-end training, enabling assessments of their feasibility and introducing additional combinatorial loss components to deep generative training. We demonstrate the effectiveness of our approach on a variety of generative combinatorial tasks, including game level generation, map creation for path planning, and photonic device design, consistently demonstrating its capability to yield diverse, high-quality solutions that verifiably adhere to user-specified combinatorial properties.

We investigate certified robustness for GNNs under graph injection attacks. Existing research only provides sample-wise certificates by verifying each node independently, leading to very limited certifying performance. In this paper, we present the first collective certificate, which certifies a set of target nodes simultaneously. To achieve it, we formulate the problem as a binary integer quadratic constrained linear programming (BQCLP). We further develop a customized linearization technique that allows us to relax the BQCLP into linear programming (LP) that can be efficiently solved. Through comprehensive experiments, we demonstrate that our collective certification scheme significantly improves certification performance with minimal computational overhead. For instance, by solving the LP within 1 minute on the Citeseer dataset, we achieve a significant increase in the certified ratio from 0.0% to 81.2% when the injected node number is 5% of the graph size. Our paper marks a crucial step towards making provable defense more practical. Our source code is available at https://github.com/Yuni-Lai/CollectiveLPCert.

Diffusion models have exhibit exceptional performance in text-to-image generation and editing. However, existing methods often face challenges when handling complex text prompts that involve multiple objects with multiple attributes and relationships. In this paper, we propose a brand new training-free text-to-image generation/editing framework, namely Recaption, Plan and Generate (RPG), harnessing the powerful chain-of-thought reasoning ability of multimodal LLMs to enhance the compositionality of text-to-image diffusion models. Our approach employs the MLLM as a global planner to decompose the process of generating complex images into multiple simpler generation tasks within subregions. We propose complementary regional diffusion to enable region-wise compositional generation. Furthermore, we integrate text-guided image generation and editing within the proposed RPG in a closed-loop fashion, thereby enhancing generalization ability. Extensive experiments demonstrate our RPG outperforms state-of-the-art text-to-image models, including DALL-E 3 and SDXL, particularly in multi-category object composition and text-image semantic alignment. Notably, our RPG framework exhibits wide compatibility with various MLLM architectures and diffusion backbones. Our code is available at https://github.com/YangLing0818/RPG-DiffusionMaster

Nowadays, Large Language Models (LLMs) mostly possess billions of parameters, bringing significant challenges to hardware platforms. Although quantization is an efficient approach to reduce computation and memory overhead for inference optimization, we stress the challenge that mainstream low-bit quantization approaches still suffer from either various data distribution outliers or a lack of hardware efficiency. We also find that low-bit data format has further potential expressiveness to cover the atypical language data distribution. In this paper, we propose a novel numerical representation, Bi-Exponent Block Floating Point (BiE), and a new quantization flow. BiE quantization shows accuracy superiority and hardware friendliness on various models and benchmarks.

Large language models have ushered in a new era of artificial intelligence research. However, their substantial training costs hinder further development and widespread adoption. In this paper, inspired by the redundancy in the parameters of large language models, we propose a novel training paradigm: Evolving Subnetwork Training (EST). EST samples subnetworks from the layers of the large language model and from commonly used modules within each layer, Multi-Head Attention (MHA) and Multi-Layer Perceptron (MLP). By gradually increasing the size of the subnetworks during the training process, EST can save the cost of training. We apply EST to train GPT2 model and TinyLlama model, resulting in 26.7% FLOPs saving for GPT2 and 25.0% for TinyLlama without an increase in loss on the pre-training dataset. Moreover, EST leads to performance improvements in downstream tasks, indicating that it benefits generalization. Additionally, we provide intuitive theoretical studies based on training dynamics and Dropout theory to ensure the feasibility of EST.

Score-based methods have demonstrated their effectiveness in discovering causal relationships by scoring different causal structures based on their goodness of fit to the data. Recently, Huang et al. proposed a generalized score function that can handle general data distributions and causal relationships by modeling the relations in reproducing kernel Hilbert space (RKHS). The selection of an appropriate kernel within this score function is crucial for accurately characterizing causal relationships and ensuring precise causal discovery. However, the current method involves manual heuristic selection of kernel parameters, making the process tedious and less likely to ensure optimality. In this paper, we propose a kernel selection method within the generalized score function that automatically selects the optimal kernel that best fits the data. Specifically, we model the generative process of the variables involved in each step of the causal graph search procedure as a mixture of independent noise variables. Based on this model, we derive an automatic kernel selection method by maximizing the marginal likelihood of the variables involved in each search step. We conduct experiments on both synthetic data and real-world benchmarks, and the results demonstrate that our proposed method outperforms heuristic kernel selection methods.

The increasing amount of graph data places requirements on the efficient training of graph neural networks (GNNs). The emerging graph distillation (GD) tackles this challenge by distilling a small synthetic graph to replace the real large graph, ensuring GNNs trained on real and synthetic graphs exhibit comparable performance. However, existing methods rely on GNN-related information as supervision, including gradients, representations, and trajectories, which have two limitations. First, GNNs can affect the spectrum (*i.e*., eigenvalues) of the real graph, causing *spectrum bias* in the synthetic graph. Second, the variety of GNN architectures leads to the creation of different synthetic graphs, requiring *traversal* to obtain optimal performance. To tackle these issues, we propose Graph Distillation with Eigenbasis Matching (GDEM), which aligns the eigenbasis and node features of real and synthetic graphs. Meanwhile, it directly replicates the spectrum of the real graph and thus prevents the influence of GNNs. Moreover, we design a discrimination constraint to balance the effectiveness and generalization of GDEM. Theoretically, the synthetic graphs distilled by GDEM are restricted spectral approximations of the real graphs. Extensive experiments demonstrate that GDEM outperforms state-of-the-art GD methods with powerful cross-architecture generalization ability and significant distillation efficiency. Our code is available at https://github.com/liuyang-tian/GDEM.

A multimodal large language model (MLLM) agent can receive instructions, capture images, retrieve histories from memory, and decide which tools to use. Nonetheless, red-teaming efforts have revealed that adversarial images/prompts can jailbreak an MLLM and cause unaligned behaviors. In this work, we report an even more severe safety issue in multi-agent environments, referred to as infectious jailbreak. It entails the adversary simply jailbreaking a single agent, and without any further intervention from the adversary, (almost) all agents will become infected exponentially fast and exhibit harmful behaviors. To validate the feasibility of infectious jailbreak, we simulate multi-agent environments containing up to one million LLaVA-1.5 agents, and employ randomized pair-wise chat as a proof-of-concept instantiation for multi-agent interaction. Our results show that feeding an (infectious) adversarial image into the memory of any randomly chosen agent is sufficient to achieve infectious jailbreak. Finally, we derive a simple principle for determining whether a defense mechanism can provably restrain the spread of infectious jailbreak, but how to design a practical defense that meets this principle remains an open question to investigate.

Model merging and task arithmetic have emerged as promising scalable approaches to merge multiple single-task checkpoints to one multi-task model, but their applicability is reduced by significant performance loss. Previous works have linked these drops to interference in the weight space and erasure of important task-specific features. Instead, in this work we show that the information required to solve each task is still preserved after merging as different tasks mostly use non-overlapping sets of weights. We propose TALL-masks, a method to identify these task supports given a collection of task vectors and show that one can retrieve >99% of the single task accuracy by applying our masks to the multi-task vector, effectively compressing the individual checkpoints. We study the statistics of intersections among constructed masks and reveal the existence of selfish and catastrophic weights, i.e., parameters that are important exclusively to one task and irrelevant to all tasks but detrimental to multi-task fusion. For this reason, we propose Consensus Merging, an algorithm that eliminates such weights and improves the general performance of existing model merging approaches. Our experiments in vision and NLP benchmarks with up to 20 tasks, show that Consensus Merging consistently improves existing approaches. Furthermore, our proposed compression scheme reduces storage from 57Gb to 8.2Gb while retaining 99.7% of original performance.

Pruning has emerged as a promising approach for compressing large-scale models, yet its effectiveness in recovering the sparsest of models has not yet been explored. We conducted an extensive series of 485,838 experiments, applying a range of state-of-the-art pruning algorithms to a synthetic dataset we created, named the Cubist Spiral. Our findings reveal a significant gap in performance compared to ideal sparse networks, which we identified through a novel combinatorial search algorithm. We attribute this performance gap to current pruning algorithms' poor behaviour under overparameterization, their tendency to induce disconnected paths throughout the network, and their propensity to get stuck at suboptimal solutions, even when given the optimal width and initialization. This gap is concerning, given the simplicity of the network architectures and datasets used in our study. We hope that our research encourages further investigation into new pruning techniques that strive for true network sparsity.

We derive new bounds for the condition number of kernel matrices, which we then use to enhance existing non-asymptotic test error bounds for kernel ridgeless regression in the over-parameterized regime for a fixed input dimension. For kernels with polynomial spectral decay, we recover the bound from previous work; for exponential decay, our bound is non-trivial and novel. Our conclusion is two-fold: (i) kernel regressors whose eigenspectrum decays polynomially must generalize well, even in the presence of noisy labeled training data; these models exhibit so-called tempered overfitting; (ii) if the eigenspectrum of any kernel ridge regressor decays exponentially, then it generalizes poorly, i.e., it exhibits catastrophic overfitting. This adds to the available characterization of kernel ridge regressors exhibiting benign overfitting as the extremal case where the eigenspectrum of the kernel decays sub-polynomially. Our analysis combines new random matrix theory (RMT) techniques with recent tools in the kernel ridge regression (KRR) literature.

In this work, we develop a new theory and method for sufficient dimension reduction (SDR) in single-index models, where SDR is a sub-field of supervised dimension reduction based on conditional independence. Our work is primarily motivated by the recent introduction of the Hellinger correlation as a dependency measure. Utilizing this measure, we have developed a method capable of effectively detecting the dimension reduction subspace, complete with theoretical justification. Through extensive numerical experiments, we demonstrate that our proposed method significantly enhances and outperforms existing SDR methods. This improvement is largely attributed to our proposed method's deeper understanding of data dependencies and the refinement of existing SDR techniques.

We introduce the E$^4$ algorithm for the batched linear bandit problem, incorporating an Explore-Estimate-Eliminate-Exploit framework. With a proper choice of exploration rate, we prove E$^4$ achieves the finite-time minimax optimal regret with only $O(\log\log T)$ batches, and the asymptotically optimal regret with only $3$ batches as $T\rightarrow\infty$, where $T$ is the time horizon. We further prove a lower bound on the batch complexity of liner contextual bandits showing that any asymptotically optimal algorithm must require at least $3$ batches in expectation as $T\rightarrow \infty$, which indicates E$^4$ achieves the asymptotic optimality in regret and batch complexity simultaneously. To the best of our knowledge, E$^4$ is the first algorithm for linear bandits that simultaneously achieves the minimax and asymptotic optimality in regret with the corresponding optimal batch complexities. In addition, we show that with another choice of exploration rate E$^4$ achieves an instance-dependent regret bound requiring at most $O(\log T)$ batches, and maintains the minimax optimality and asymptotic optimality. We conduct thorough experiments to evaluate our algorithm on randomly generated instances and the challenging *End of Optimism* instances (Lattimore & Szepesvari, 2017) which were shown to be hard to learn for optimism based algorithms. Empirical results show that E$^4$ consistently outperforms baseline algorithms with respect to regret minimization, batch complexity, and computational efficiency.

Attention is a fundamental component behind the remarkable achievements of large language models (LLMs). However, our current understanding of the attention mechanism, especially regarding how attention distributions are established, remains limited. Inspired by recent studies that explore the presence of attention sink in the initial token, which receives disproportionately large attention scores despite their lack of semantic importance, this work delves deeper into this phenomenon. We aim to provide a more profound understanding of the existence of attention sinks within LLMs and to uncover ways to enhance the achievable accuracy of LLMs by directly optimizing the attention distributions, without the need for weight finetuning. Specifically, this work begins with comprehensive visualizations of the attention distributions in LLMs during inference across various inputs and tasks. Based on these visualizations, to the best of our knowledge, we are the first to discover that (1) attention sinks occur not only at the start of sequences but also within later tokens of the input, and (2) not all attention sinks have a positive impact on the achievable accuracy of LLMs. Building upon our findings, we propose a training-free Attention Calibration Technique (ACT) that automatically optimizes the attention distributions on the fly during inference in an input-adaptive manner. Extensive experiments validate that ACT consistently enhances the accuracy of various LLMs across different applications. Specifically, ACT achieves an average improvement of up to $7.30\%$ in accuracy across different datasets when applied to Llama-30B.

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.