ICML 2024 论文列表

Distributed Mean Estimation (DME), in which $n$ clients communicate vectors to a parameter server that estimates their average, is a fundamental building block in communication-efficient federated learning. In this paper, we improve on previous DME techniques that achieve the optimal $O(1/n)$ Normalized Mean Squared Error (NMSE) guarantee by asymptotically improving the complexity for either encoding or decoding (or both). To achieve this, we formalize the problem in a novel way that allows us to use off-the-shelf mathematical solvers to design the quantization. Using various datasets and training tasks, we demonstrate how QUIC-FL achieves state of the art accuracy with faster encoding and decoding times compared to other DME methods.

Efficiently generating statistically independent samples from an unnormalized probability distribution, such as equilibrium samples of many-body systems, is a foundational problem in science. In this paper, we propose Iterated Denoising Energy Matching (iDEM), an iterative algorithm that uses a novel stochastic score matching objective leveraging solely the energy function and its gradient---and no data samples---to train a diffusion-based sampler. Specifically, iDEM alternates between (I) sampling regions of high model density from a diffusion-based sampler and (II) using these samples in our stochastic matching objective to further improve the sampler. iDEM is scalable to high dimensions as the inner matching objective, is *simulation-free*, and requires no MCMC samples. Moreover, by leveraging the fast mode mixing behavior of diffusion, iDEM smooths out the energy landscape enabling efficient exploration and learning of an amortized sampler. We evaluate iDEM on a suite of tasks ranging from standard synthetic energy functions to invariant $n$-body particle systems. We show that the proposed approach achieves state-of-the-art performance on all metrics and trains $2-5\times$ faster, which allows it to be the first method to train using energy on the challenging $55$-particle Lennard-Jones system.

Learning Continuous-Time Dynamic Graphs (C-TDGs) requires accurately modeling spatio-temporal information on streams of irregularly sampled events. While many methods have been proposed recently, we find that most message passing-, recurrent- or self-attention-based methods perform poorly on *long-range* tasks. These tasks require correlating information that occurred "far" away from the current event, either spatially (higher-order node information) or along the time dimension (events occurred in the past). To address long-range dependencies, we introduce Continuous-Time Graph Anti-Symmetric Network (CTAN). Grounded within the ordinary differential equations framework, our method is designed for efficient propagation of information. In this paper, we show how CTAN's (i) long-range modeling capabilities are substantiated by theoretical findings and how (ii) its empirical performance on synthetic long-range benchmarks and real-world benchmarks is superior to other methods. Our results motivate CTAN's ability to propagate long-range information in C-TDGs as well as the inclusion of long-range tasks as part of temporal graph models evaluation.

Machine learning techniques often lack formal correctness guarantees, evidenced by the widespread adversarial examples that plague most deep-learning applications. This lack of formal guarantees resulted in several research efforts that aim at verifying Deep Neural Networks (DNNs), with a particular focus on safety-critical applications. However, formal verification techniques still face major scalability and precision challenges. The over-approximation introduced during the formal verification process to tackle the scalability challenge often results in inconclusive analysis. To address this challenge, we propose a novel framework to generate Verification-Friendly Neural Networks (VNNs). We present a post-training optimization framework to achieve a balance between preserving prediction performance and verification-friendliness. Our proposed framework results in VNNs that are comparable to the original DNNs in terms of prediction performance, while amenable to formal verification techniques. This essentially enables us to establish robustness for more VNNs than their DNN counterparts, in a time-efficient manner.

We study how the batch size affects the total gradient variance in differentially private stochastic gradient descent (DP-SGD), seeking a theoretical explanation for the usefulness of large batch sizes. As DP-SGD is the basis of modern DP deep learning, its properties have been widely studied, and recent works have empirically found large batch sizes to be beneficial. However, theoretical explanations of this benefit are currently heuristic at best. We first observe that the total gradient variance in DP-SGD can be decomposed into subsampling-induced and noise-induced variances. We then prove that in the limit of an infinite number of iterations, the effective noise-induced variance is invariant to the batch size. The remaining subsampling-induced variance decreases with larger batch sizes, so large batches reduce the effective total gradient variance. We confirm numerically that the asymptotic regime is relevant in practical settings when the batch size is not small, and find that outside the asymptotic regime, the total gradient variance decreases even more with large batch sizes. We also find a sufficient condition that implies that large batch sizes similarly reduce effective DP noise variance for one iteration of DP-SGD.

Computing homotopy groups of spheres has long been a fundamental objective in algebraic topology. Various theoretical and algorithmic approaches have been developed to tackle this problem. In this paper we take a step towards the goal of comprehending the group-theoretic structure of the generators of these homotopy groups by leveraging the power of machine learning. Specifically, in the simplicial group setting of Wu's formula, we reformulate the problem of generating simplicial cycles as a problem of sampling from the intersection of algorithmic datasets related to Dyck languages. We present and evaluate language modelling approaches that employ multi-label information for input sequences, along with the necessary group-theoretic toolkit and non-neural baselines.

With increased power and prevalence of AI systems, it is ever more critical that AI systems are designed to serve *all*, i.e., people with diverse values and perspectives. However, aligning models to serve *pluralistic* human values remains an open research question. In this piece, we propose a roadmap to pluralistic alignment, specifically using large language models as a test bed. We identify and formalize three possible ways to define and operationalize pluralism in AI systems: 1) *Overton pluralistic* models that present a spectrum of reasonable responses; 2) *Steerably pluralistic* models that can steer to reflect certain perspectives; and 3) *Distributionally pluralistic* models that are well-calibrated to a given population in distribution. We also formalize and discuss three possible classes of *pluralistic benchmarks*: 1) *Multi-objective* benchmarks, 2) *Trade-off steerable* benchmarks that incentivize models to steer to arbitrary trade-offs, and 3) *Jury-pluralistic* benchmarks that explicitly model diverse human ratings. We use this framework to argue that current alignment techniques may be fundamentally limited for pluralistic AI; indeed, we highlight empirical evidence, both from our own experiments and from other work, that standard alignment procedures might *reduce* distributional pluralism in models, motivating the need for further research on pluralistic alignment.

We investigate the test risk of a continuous time stochastic gradient flow dynamics in learning theory. Using a path integral formulation we provide, in the regime of small learning rate, a general formula for computing the difference between test risk curves of pure gradient and stochastic gradient flows. We apply the general theory to a simple model of weak features, which displays the double descent phenomenon, and explicitly compute the corrections brought about by the added stochastic term in the dynamics, as a function of time and model parameters. The analytical results are compared to simulations of discrete time stochastic gradient descent and show good agreement.

Linkage methods are among the most popular algorithms for hierarchical clustering. Despite their relevance, the current knowledge regarding the quality of the clustering produced by these methods is limited. Here, we improve the currently available bounds on the maximum diameter of the clustering obtained by complete-link for metric spaces. One of our new bounds, in contrast to the existing ones, allows us to separate complete-link from single-link in terms of approximation for the diameter, which corroborates the common perception that the former is more suitable than the latter when the goal is producing compact clusters. We also show that our techniques can be employed to derive upper bounds on the cohesion of a class of linkage methods that includes the quite popular average-link.

Due to the high cost of Image Quality Assessment (IQA) datasets, achieving robust generalization remains challenging for prevalent deep learning-based IQA methods. To address this, this paper proposes a novel end-to-end blind IQA method: Causal-IQA. Specifically, we first analyze the causal mechanisms in IQA tasks and construct a causal graph to understand the interplay and confounding effects between distortion types, image contents, and subjective human ratings. Then, through shifting the focus from correlations to causality, Causal-IQA aims to improve the estimation accuracy of image quality scores by mitigating the confounding effects using a causality-based optimization strategy. This optimization strategy is implemented on the sample subsets constructed by a Counterfactual Division process based on the Backdoor Criterion. Extensive experiments illustrate the superiority of Causal-IQA.

While deep learning models often lack interpretability, concept bottleneck models (CBMs) provide inherent explanations via their concept representations. Moreover, they allow users to perform interventional interactions on these concepts by updating the concept values and thus correcting the predictive output of the model. Up to this point, these interventions were typically applied to the model just once and then discarded. To rectify this, we present concept bottleneck memory models (CB2Ms), which keep a memory of past interventions. Specifically, CB2Ms leverage a two-fold memory to generalize interventions to appropriate novel situations, enabling the model to identify errors and reapply previous interventions. This way, a CB2M learns to automatically improve model performance from a few initially obtained interventions. If no prior human interventions are available, a CB2M can detect potential mistakes of the CBM bottleneck and request targeted interventions. Our experimental evaluations on challenging scenarios like handling distribution shifts and confounded data demonstrate that CB2Ms are able to successfully generalize interventions to unseen data and can indeed identify wrongly inferred concepts. Hence, CB2Ms are a valuable tool for users to provide interactive feedback on CBMs, by guiding a user's interaction and requiring fewer interventions.

Graph condensation aims to reduce the size of a large-scale graph dataset by synthesizing a compact counterpart without sacrificing the performance of Graph Neural Networks (GNNs) trained on it, which has shed light on reducing the computational cost for training GNNs. Nevertheless, existing methods often fall short of accurately replicating the original graph for certain datasets, thereby failing to achieve the objective of lossless condensation. To understand this phenomenon, we investigate the potential reasons and reveal that the previous state-of-the-art trajectory matching method provides biased and restricted supervision signals from the original graph when optimizing the condensed one. This significantly limits both the scale and efficacy of the condensed graph. In this paper, we make the first attempt toward *lossless graph condensation* by bridging the previously neglected supervision signals. Specifically, we employ a curriculum learning strategy to train expert trajectories with more diverse supervision signals from the original graph, and then effectively transfer the information into the condensed graph with expanding window matching. Moreover, we design a loss function to further extract knowledge from the expert trajectories. Theoretical analysis justifies the design of our method and extensive experiments verify its superiority across different datasets. Code is released at https://github.com/NUS-HPC-AI-Lab/GEOM.

To deal with changing environments, adaptive regret has been proposed to minimize the regret over every interval. Previous studies have established a small-loss adaptive regret bound for general convex functions under the smoothness condition, offering the advantage of being much tighter than minimax rates for benign problems. However, it remains unclear whether similar bounds are attainable for other types of convex functions, such as exp-concave and strongly convex functions. In this paper, we first propose a novel algorithm that achieves a small-loss adaptive regret bound for exp-concave and smooth function. Subsequently, to address the limitation that existing algorithms can only handle one type of convex functions, we further design a universal algorithm capable of delivering small-loss adaptive regret bounds for general convex, exp-concave, and strongly convex functions simultaneously. That is challenging because the universal algorithm follows the meta-expert framework, and we need to ensure that upper bounds for both meta-regret and expert-regret are of small-loss types. Moreover, we provide a novel analysis demonstrating that our algorithms are also equipped with minimax adaptive regret bounds when functions are non-smooth.

This paper focuses on the large-scale optimization which is very popular in the big data era. The gradient sketching is an important technique in the large-scale optimization. Specifically, the random coordinate descent algorithm is a kind of gradient sketching method with the random sampling matrix as the sketching matrix. In this paper, we propose a novel gradient sketching called GSGD (Gaussian Sketched Gradient Descent). Compared with the classical gradient sketching methods such as the random coordinate descent and SEGA (Hanzely et al., 2018), our GSGD does not require the importance sampling but can achieve a fast convergence rate matching the ones of these methods with importance sampling. Furthermore, if the objective function has a non-smooth regularization term, our GSGD can also exploit the implicit structure information of the regularization term to achieve a fast convergence rate. Finally, our experimental results substantiate the effectiveness and efficiency of our algorithm.

In reinforcement learning, it is crucial to have an accurate environment dynamics model to evaluate different policies' value in downstream tasks like offline policy optimization and policy evaluation. However, the learned model is known to be inaccurate in predictions when evaluating target policies different from data-collection policies. In this work, we found that utilizing policy representation for model learning, called policy-conditioned model (PCM) learning, is useful to mitigate the problem, especially when the offline dataset is collected from diversified behavior policies. The reason beyond that is in this case, PCM becomes a meta-dynamics model that is trained to be aware of and focus on the evaluation policies that on-the-fly adjust the model to be suitable to the evaluation policies’ state-action distribution, thus improving the prediction accuracy. Based on that intuition, we propose an easy-to-implement yet effective algorithm of PCM for accurate model learning. We also give a theoretical analysis and experimental evidence to demonstrate the feasibility of reducing value gaps by adapting the dynamics model under different policies. Experiment results show that PCM outperforms the existing SOTA off-policy evaluation methods in the DOPE benchmark by a large margin, and derives significantly better policies in offline policy selection and model predictive control compared with the standard model learning method.

Protein-protein bindings play a key role in a variety of fundamental biological processes, and thus predicting the effects of amino acid mutations on protein-protein binding is crucial. To tackle the scarcity of annotated mutation data, pre-training with massive unlabeled data has emerged as a promising solution. However, this process faces a series of challenges: (1) complex higher-order dependencies among multiple (more than paired) structural scales have not yet been fully captured; (2) it is rarely explored how mutations alter the local conformation of the surrounding microenvironment; (3) pre-training is costly, both in data size and computational burden. In this paper, we first construct a hierarchical prompt codebook to record common microenvironmental patterns at different structural scales independently. Then, we develop a novel codebook pre-training task, namely masked microenvironment modeling, to model the joint distribution of each mutation with their residue types, angular statistics, and local conformational changes in the microenvironment. With the constructed prompt codebook, we encode the microenvironment around each mutation into multiple hierarchical prompts and combine them to flexibly provide information to wild-type and mutated protein complexes about their microenvironmental differences. Such a hierarchical prompt learning framework has demonstrated superior performance and training efficiency over state-of-the-art pre-training-based methods in mutation effect prediction and a case study of optimizing human antibodies against SARS-CoV-2.

We explore a Federated Reinforcement Learning (FRL) problem where $N$ agents collaboratively learn a common policy without sharing their trajectory data. To date, existing FRL work has primarily focused on agents operating in the same or ``similar" environments. In contrast, our problem setup allows for arbitrarily large levels of environment heterogeneity. To obtain the optimal policy which maximizes the average performance across all *potentially completely different* environments, we propose two algorithms: FedSVRPG-M and FedHAPG-M. In contrast to existing results, we demonstrate that both FedSVRPG-M and FedHAPG-M, both of which leverage momentum mechanisms, can exactly converge to a stationary point of the average performance function, regardless of the magnitude of environment heterogeneity. Furthermore, by incorporating the benefits of variance-reduction techniques or Hessian approximation, both algorithms achieve state-of-the-art convergence results, characterized by a sample complexity of $\mathcal{O}\left(\epsilon^{-\frac{3}{2}}/N\right)$. Notably, our algorithms enjoy linear convergence speedups with respect to the number of agents, highlighting the benefit of collaboration among agents in finding a common policy.

Longitudinal data are important in numerous fields, such as healthcare, sociology and seismology, but real-world datasets present notable challenges for practitioners because they can be high-dimensional, contain structured missingness patterns, and measurement time points can be governed by an unknown stochastic process. While various solutions have been suggested, the majority of them have been designed to account for only one of these challenges. In this work, we propose a flexible and efficient latent-variable model that is capable of addressing all these limitations. Our approach utilizes Gaussian processes to capture correlations between samples and their associated missingness masks as well as to model the underlying point process. We construct our model as a variational autoencoder together with deep neural network parameterised decoder and encoder models, and develop a scalable amortised variational inference approach for efficient model training. We demonstrate competitive performance using both simulated and real datasets.

In cross-domain few-shot classification, _nearest centroid classifier_ (NCC) aims to learn representations to construct a metric space where few-shot classification can be performed by measuring the similarities between samples and the prototype of each class. An intuition behind NCC is that each sample is pulled closer to the class centroid it belongs to while pushed away from those of other classes. However, in this paper, we find that there exist high similarities between NCC-learned representations of two samples from different classes. In order to address this problem, we propose a bi-level optimization framework, _maximizing optimized kernel dependence_ (MOKD) to learn a set of class-specific representations that match the cluster structures indicated by labeled data of the given task. Specifically, MOKD first optimizes the kernel adopted in *Hilbert-Schmidt independence criterion* (HSIC) to obtain the optimized kernel HSIC (opt-HSIC) that can capture the dependence more precisely. Then, an optimization problem regarding the opt-HSIC is addressed to simultaneously maximize the dependence between representations and labels and minimize the dependence among all samples. Extensive experiments on Meta-Dataset demonstrate that MOKD can not only achieve better generalization performance on unseen domains in most cases but also learn better data representation clusters. The project repository of MOKD is available at: [https://github.com/tmlr-group/MOKD](https://github.com/tmlr-group/MOKD).