ICML 2024 论文列表

A wide range of (multivariate) temporal (1D) and spatial (2D) data analysis tasks, such as grouping vehicle sensor trajectories, can be formulated as clustering with given metric constraints. Existing metric-constrained clustering algorithms overlook the rich correlation between feature similarity and metric distance, i.e., metric autocorrelation. The model-based variations of these clustering algorithms (e.g. TICC and STICC) achieve SOTA performance, yet suffer from computational instability and complexity by using a metric-constrained Expectation-Maximization procedure. In order to address these two problems, we propose a novel clustering algorithm, MC-GTA (**M**odel-based **C**lustering via **G**oodness-of-fit **T**ests with **A**utocorrelations). Its objective is only composed of pairwise weighted sums of feature similarity terms (square Wasserstein-2 distance) and metric autocorrelation terms (a novel multivariate generalization of classic semivariogram). We show that MC-GTA is effectively minimizing the total hinge loss for intra-cluster observation pairs not passing goodness-of-fit tests, i.e., statistically not originating from the same distribution. Experiments on 1D/2D synthetic and real-world datasets demonstrate that MC-GTA successfully incorporates metric autocorrelation. It outperforms strong baselines by large margins (up to 14.3% in ARI and 32.1% in NMI) with faster and stabler optimization (>10x speedup).

The Frank-Wolfe (FW) method is a popular approach for solving optimization problems with structured constraints that arise in machine learning applications. In recent years, stochastic versions of FW have gained popularity, motivated by large datasets for which the computation of the full gradient is prohibitively expensive. In this paper, we present two new variants of the FW algorithms for stochastic finite-sum minimization. Our algorithms have the best convergence guarantees of existing stochastic FW approaches for both convex and non-convex objective functions. Our methods do not have the issue of permanently collecting large batches, which is common to many stochastic projection-free approaches. Moreover, our second approach does not require either large batches or full deterministic gradients, which is a typical weakness of many techniques for finite-sum problems. The faster theoretical rates of our approaches are confirmed experimentally.

Model-based offline reinforcement Learning (RL) is a promising approach that leverages existing data effectively in many real-world applications, especially those involving high-dimensional inputs like images and videos. To alleviate the distribution shift issue in offline RL, existing model-based methods heavily rely on the uncertainty of learned dynamics. However, the model uncertainty estimation becomes significantly biased when observations contain complex distractors with non-trivial dynamics. To address this challenge, we propose a new approach - *Separated Model-based Offline Policy Optimization* (SeMOPO) - decomposing latent states into endogenous and exogenous parts via conservative sampling and estimating model uncertainty on the endogenous states only. We provide a theoretical guarantee of model uncertainty and performance bound of SeMOPO. To assess the efficacy, we construct the Low-Quality Vision Deep Data-Driven Datasets for RL (LQV-D4RL), where the data are collected by non-expert policy and the observations include moving distractors. Experimental results show that our method substantially outperforms all baseline methods, and further analytical experiments validate the critical designs in our method. The project website is https://sites.google.com/view/semopo.

Recently, accelerated algorithms using the anchoring mechanism for minimax optimization and fixed-point problems have been proposed, and matching complexity lower bounds establish their optimality. In this work, we present the surprising observation that the optimal acceleration mechanism in minimax optimization and fixed-point problems is not unique. Our new algorithms achieve exactly the same worst-case convergence rates as existing anchor-based methods while using materially different acceleration mechanisms. Specifically, these new algorithms are dual to the prior anchor-based accelerated methods in the sense of H-duality. This finding opens a new avenue of research on accelerated algorithms since we now have a family of methods that empirically exhibit varied characteristics while having the same optimal worst-case guarantee.

The generalization bound is a crucial theoretical tool for assessing the generalizability of learning methods and there exist vast literatures on generalizability of normal learning, adversarial learning, and data poisoning. Unlike other data poison attacks, the backdoor attack has the special property that the poisoned triggers are contained in both the training set and the test set and the purpose of the attack is two-fold. To our knowledge, the generalization bound for the backdoor attack has not been established. In this paper, we fill this gap by deriving algorithm-independent generalization bounds in the clean-label backdoor attack scenario. Precisely, based on the goals of backdoor attack, we give upper bounds for the clean sample population errors and the poison population errors in terms of the empirical error on the poisoned training dataset. Furthermore, based on the theoretical result, a new clean-label backdoor attack is proposed that computes the poisoning trigger by combining adversarial noise and indiscriminate poison. We show its effectiveness in a variety of settings.

Graph neural networks are popular architectures for graph machine learning, based on iterative computation of node representations of an input graph through a series of invariant transformations. A large class of graph neural networks follow a standard message-passing paradigm: at every layer, each node state is updated based on an aggregate of messages from its neighborhood. In this work, we propose a novel framework for training graph neural networks, where every node is viewed as a player that can choose to either `listen`, `broadcast`, `listen and broadcast`, or to `isolate`. The standard message propagation scheme can then be viewed as a special case of this framework where every node `listens and broadcasts` to all neighbors. Our approach offers a more flexible and dynamic message-passing paradigm, where each node can determine its own strategy based on their state, effectively exploring the graph topology while learning. We provide a theoretical analysis of the new message-passing scheme which is further supported by an extensive empirical analysis on a synthetic and real-world datasets.

The promise of least-privilege learning – to find feature representations that are useful for a learning task but prevent inference of any sensitive information unrelated to this task – is highly appealing. However, so far this concept has only been stated informally. It thus remains an open question whether and how we can achieve this goal. In this work, we provide the *first formalisation of the least-privilege principle for machine learning* and characterise its feasibility. We prove that there is a *fundamental trade-off* between a representation's utility for a given task and its leakage beyond the intended task: it is not possible to learn representations that have high utility for the intended task but, at the same time, prevent inference of any attribute other than the task label itself. This trade-off holds *regardless* of the technique used to learn the feature mappings that produce these representations. We empirically validate this result for a wide range of learning techniques, model architectures, and datasets.

We consider the task of identifying and estimating a parameter of interest in settings where data is missing not at random (MNAR). In general, such parameters are not identified without strong assumptions on the missing data model. In this paper, we take an alternative approach and introduce a method inspired by data fusion, where information in the MNAR dataset is augmented by information in an auxiliary dataset subject to missingness at random (MAR). We show that even if the parameter of interest cannot be identified given either dataset alone, it can be identified given pooled data, under two complementary sets of assumptions. We derive inverse probability weighted (IPW) estimators for identified parameters under both sets of assumptions, and evaluate the performance of our estimation strategies via simulation studies, and a data application.

Spectral Graph Neural Networks (GNNs), alternatively known as *graph filters*, have gained increasing prevalence for heterophily graphs. Optimal graph filters rely on Laplacian eigendecomposition for Fourier transform. In an attempt to avert prohibitive computations, numerous polynomial filters have been proposed. However, polynomials in the majority of these filters are *predefined* and remain *fixed* across different graphs, failing to accommodate the varying degrees of heterophily. Addressing this gap, we demystify the intrinsic correlation between the spectral property of desired polynomial bases and the heterophily degrees via thorough theoretical analyses. Subsequently, we develop a novel adaptive heterophily basis wherein the basis vectors mutually form angles reflecting the heterophily degree of the graph. We integrate this heterophily basis with the homophily basis to construct a universal polynomial basis *UniBasis*, which devises a polynomial filter based graph neural network – *UniFilter*. It optimizes the convolution and propagation in GNN, thus effectively limiting over-smoothing and alleviating over-squashing. Our extensive experiments, conducted on datasets with a diverse range of heterophily, support the superiority of UniBasis in the universality but also its proficiency in graph explanation.

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

Federated Prompt Learning (FPL) incorporates large pre-trained Vision-Language models (VLM) into federated learning through prompt tuning. The transferable representations and remarkable generalization capacity of VLM make them highly compatible with the integration of federated learning. Addressing data heterogeneity in federated learning requires personalization, but excessive focus on it across clients could compromise the model's ability to generalize effectively. To preserve the impressive generalization capability of VLM, it is crucial to strike a balance between personalization and generalization in FPL. To tackle this challenge, we proposed Federated Prompt Learning with CLIP Generalization and low-rank Personalization (FedPGP), which employs pre-trained CLIP to provide knowledge-guidance on the global prompt for improved generalization and incorporates a low-rank adaptation term to personalize the global prompt. Further, FedPGP integrates a prompt-wise contrastive loss to achieve knowledge guidance and personalized adaptation simultaneously, enabling a harmonious balance between personalization and generalization in FPL. We conduct extensive experiments on various datasets to explore base-to-novel generalization in both category-level and domain-level scenarios with heterogeneous data, showing the superiority of FedPGP in balancing generalization and personalization.

Optimization problems are pervasive in sectors from manufacturing and distribution to healthcare. However, most such problems are still solved heuristically by hand rather than optimally by state-of-the-art solvers because the expertise required to formulate and solve these problems limits the widespread adoption of optimization tools and techniques. This paper introduces OptiMUS, a Large Language Model (LLM)-based agent designed to formulate and solve (mixed integer) linear programming problems from their natural language descriptions. OptiMUS can develop mathematical models, write and debug solver code, evaluate the generated solutions, and improve its model and code based on these evaluations. OptiMUS utilizes a modular structure to process problems, allowing it to handle problems with long descriptions and complex data without long prompts. Experiments demonstrate that OptiMUS outperforms existing state-of-the-art methods on easy datasets by more than $20$% and on hard datasets (including a new dataset, NLP4LP, released with this paper that features long and complex problems) by more than $30$%. The implementation and the datasets are available at https://github.com/teshnizi/OptiMUS.

Latent confounding bias and collider bias are two key challenges of causal inference in observational studies. Latent confounding bias occurs when failing to control the unmeasured covariates that are common causes of treatments and outcomes, which can be addressed by using the Instrumental Variable (IV) approach. Collider bias comes from non-random sample selection caused by both treatments and outcomes, which can be addressed by using a different type of instruments, i.e., shadow variables. However, in most scenarios, these two biases simultaneously exist in observational data, and the previous methods focusing on either one are inadequate. To the best of our knowledge, no approach has been developed for causal inference when both biases exist. In this paper, we propose a novel IV approach, Two-Stage Shadow Inclusion (2SSI), which can simultaneously address latent confounding bias and collider bias by utilizing the residual of the treatment as a shadow variable. Extensive experimental results on benchmark synthetic datasets and a real-world dataset show that 2SSI achieves noticeable performance improvement when both biases exist compared to existing methods.

The current paradigm of training deep neural networks for classification tasks includes minimizing the empirical risk, pushing the training loss value towards zero even after the training classification error has vanished. In this terminal phase of training, it has been observed that the last-layer features collapse to their class-means and these class-means converge to the vertices of a simplex Equiangular Tight Frame (ETF). This phenomenon is termed as Neural Collapse ($\mathcal{NC}$). However, this characterization only holds in class-balanced datasets where every class has the same number of training samples. When the training dataset is class-imbalanced, some $\mathcal{NC}$ properties will no longer hold true, for example, the geometry of class-means will skew away from the simplex ETF. In this paper, we generalize $\mathcal{NC}$ to imbalanced regime for cross-entropy loss under the unconstrained ReLU features model. We demonstrate that while the within-class features collapse property still holds in this setting, the class-means will converge to a structure consisting of orthogonal vectors with lengths dependent on the number of training samples. Furthermore, we find that the classifier weights (i.e., the last-layer linear classifier) are aligned to the scaled and centered class-means, with scaling factors dependent on the number of training samples of each class. This generalizes $\mathcal{NC}$ in the class-balanced setting. We empirically validate our results through experiments on practical architectures and dataset.

We present the first learning-augmented data structure for implementing dictionaries with optimal consistency and robustness. Our data structure, named RobustSL, is a Skip list augmented by predictions of access frequencies of elements in a data sequence. With proper predictions, RobustSL has optimal consistency (achieves static optimality). At the same time, it maintains a logarithmic running time for each operation, ensuring optimal robustness, even if predictions are generated adversarially. Therefore, RobustSL has all the advantages of the recent learning-augmented data structures of Lin, Luo, and Woodruff (ICML 2022) and Cao et al. (arXiv 2023), while providing robustness guarantees that are absent in the previous work. Numerical experiments show that RobustSL outperforms alternative data structures using both synthetic and real datasets.

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

Novel reinforcement learning algorithms, or improvements on existing ones, are commonly justified by evaluating their performance on benchmark environments and are compared to an ever-changing set of standard algorithms. However, despite numerous calls for improvements, experimental practices continue to produce misleading or unsupported claims. One reason for the ongoing substandard practices is that conducting rigorous benchmarking experiments requires substantial computational time. This work investigates the sources of increased computation costs in rigorous experiment designs. We show that conducting rigorous performance benchmarks will likely have computational costs that are often prohibitive. As a result, we argue for using an additional experimentation paradigm to overcome the limitations of benchmarking.

Shuffling gradient methods are widely used in modern machine learning tasks and include three popular implementations: Random Reshuffle (RR), Shuffle Once (SO), and Incremental Gradient (IG). Compared to the empirical success, the theoretical guarantee of shuffling gradient methods was not well-understood for a long time. Until recently, the convergence rates had just been established for the average iterate for convex functions and the last iterate for strongly convex problems (using squared distance as the metric). However, when using the function value gap as the convergence criterion, existing theories cannot interpret the good performance of the last iterate in different settings (e.g., constrained optimization). To bridge this gap between practice and theory, we prove the first last-iterate convergence rates for shuffling gradient methods with respect to the objective value even without strong convexity. Our new results either (nearly) match the existing last-iterate lower bounds or are as fast as the previous best upper bounds for the average iterate.

In many predictive contexts (e.g., credit lending), true outcomes are only observed for samples that were positively classified in the past. These past observations, in turn, form training datasets for classifiers that make future predictions. However, such training datasets lack information about the outcomes of samples that were (incorrectly) negatively classified in the past and can lead to erroneous classifiers. We present an approach that trains a classifier using available data and comes with a family of exploration strategies to collect outcome data about subpopulations that otherwise would have been ignored. For any exploration strategy, the approach comes with guarantees that (1) all sub-populations are explored, (2) the fraction of false positives is bounded, and (3) the trained classifier converges to a "desired" classifier. The right exploration strategy is context-dependent; it can be chosen to improve learning guarantees and encode context-specific group fairness properties. Evaluation on real-world datasets shows that this approach consistently boosts the quality of collected outcome data and improves the fraction of true positives for all groups, with only a small reduction in predictive utility.