ICML 2025 论文列表

We address the problem of uncertainty quantification in time series forecasting by exploiting observations at correlated sequences. Relational deep learning methods leveraging graph representations are among the most effective tools for obtaining point estimates from spatiotemporal data and correlated time series. However, the problem of exploiting relational structures to estimate the uncertainty of such predictions has been largely overlooked in the same context. To this end, we propose a novel distribution-free approach based on the conformal prediction framework and quantile regression. Despite the recent applications of conformal prediction to sequential data, existing methods operate independently on each target time series and do not account for relationships among them when constructing the prediction interval. We fill this void by introducing a novel conformal prediction method based on graph deep learning operators. Our approach, named Conformal Relational Prediction (CoRel), does not require the relational structure (graph) to be known a priori and can be applied on top of any pre-trained predictor. Additionally, CoRel includes an adaptive component to handle non-exchangeable data and changes in the input time series. Our approach provides accurate coverage and achieves state-of-the-art uncertainty quantification in relevant benchmarks.

Scaling laws are powerful tools to predict the performance of large language models. However, current scaling laws fall short of accounting for inference costs. In this work, we first show that model architecture affects inference latency, where models of the same size can have up to $3.5\times$ difference in latency. To tackle this challenge, we modify the Chinchilla scaling laws to co-optimize the model parameter count, the number of training tokens, and the model architecture. Due to the reason that models of similar training loss exhibit gaps in downstream evaluation, we also propose a novel method to train inference-efficient models based on the revised scaling laws. We perform extensive empirical studies to fit and evaluate our inference-aware scaling laws. We vary model parameters from 80M to 1B, training tokens from 1.6B to 30B, and model shapes, training 63 models. Guided by our inference-efficient scaling law and model selection method, we release the Morph-1B model, which improves inference latency by $1.8\times$ while maintaining accuracy on downstream tasks compared to open-source models, pushing the Pareto frontier of accuracy-latency tradeoff. Notably, our experiments reveal that wider and shallower models can yield efficiency gains while preserving accuracy.

Decision trees (DTs) and their random forest (RF) extensions are workhorses of classification and regression in Euclidean spaces. However, algorithms for learning in non-Euclidean spaces are still limited. We extend DT and RF algorithms to product manifolds: Cartesian products of several hyperbolic, hyperspherical, or Euclidean components. Such manifolds handle heterogeneous curvature while still factorizing neatly into simpler components, making them compelling embedding spaces for complex datasets. Our novel angular reformulation respects manifold geometry while preserving the algorithmic properties that make decision trees effective. In the special cases of single-component manifolds, our method simplifies to its Euclidean or hyperbolic counterparts, or introduces hyperspherical DT algorithms, depending on the curvature. In benchmarks on a diverse suite of 57 classification, regression, and link prediction tasks, our product RFs ranked first on 29 tasks and came in the top 2 for 41. This highlights the value of product RFs as straightforward yet powerful new tools for data analysis in product manifolds. Code for our method is available at https://github.com/pchlenski/manify.

Recently, there has been a surge of interest in extending the success of large language models (LLMs) from texts to molecules. Most existing approaches adopt a graph neural network to represent a molecule as a series of node tokens for molecule-language alignment, which, however, have overlooked the inherent hierarchical structures in molecules. Notably, higher-order molecular structures contain rich semantics of functional groups, which encode crucial biochemical functionalities of the molecules. We show that neglecting the hierarchical information in tokenization will lead to subpar molecule-language alignment and severe hallucination. To address this limitation, we propose HIerarchical GrapH Tokenization (HIGHT). HIGHT employs a hierarchical graph tokenizer that encodes the hierarchy of atom, motif, and molecular levels of informative tokens to improve the molecular perception of LLMs. HIGHT also adopts an augmented instruction tuning dataset, enriched with the hierarchical graph information, to further enhance the molecule-language alignment. Extensive experiments on 14 real-world benchmarks verify the effectiveness of HIGHT in reducing hallucination by 40%, and significant improvements in various molecule-language downstream tasks. The project is available at https: //higraphllm.github.io/.

Modern machine learning pipelines are increasingly combining and mixing data from diverse and disparate sources, e.g., pre-training large language models. Yet, finding the optimal data mixture is a challenging and open problem. We formalize this data mixing problem as a bi-level objective: the best mixture is the one that would lead to the best model for a downstream objective. Unfortunately, this objective is generally intractable. In this paper, we make the observation that the bi-level data mixing objective becomes convex as our model class becomes larger. We develop and study a gradient-based approach for optimizing this convex objective, which we call MixMin, and test it on language modeling and chemistry tasks. MixMin was the only method that uniformly improved the data mixture in all our experiments. With MixMin, we improved the data mixture using less than 0.2% additional compute for a pythia-$410M$ model trained on $8.2B$ tokens, resulting between 1-5% relative improvement to negative log likelihood on PIQA, ARC Easy, SciQ, and OpenWebMath. Crucially, we found that MixMin mixtures for smaller models improved training of larger models, suggesting that MixMin mixtures may be scale-invariant. When mixing bioassay data to train an XGBoost model, we saw improvements to average precision scores of $0.03-0.15$.

Mixture-of-Experts (MoE) is widely adopted to deploy Large Language Models (LLMs) on edge devices with limited memory budgets. Although MoE is, in theory, an inborn memory-friendly architecture requiring only a few activated experts to reside in the memory for inference, current MoE architectures cannot effectively fulfill this advantage and will yield intolerable inference latencies of LLMs on memory-constrained devices. Our investigation pinpoints the essential cause as the remarkable temporal inconsistencies of inter-token expert activations, which generate overly frequent expert swapping demands dominating the latencies. To this end, we propose a novel MoE architecture, Oracle-MoE, to fulfill the real on-device potential of MoE-based LLMs. Oracle-MoE route tokens in a highly compact space suggested by attention scores, termed the *oracle space*, to effectively maintain the semantic locality across consecutive tokens to reduce expert activation variations, eliminating massive swapping demands. Theoretical analysis proves that Oracle-MoE is bound to provide routing decisions with better semantic locality and, therefore, better expert activation consistencies. Experiments on the pretrained GPT-2 architectures of different sizes (200M, 350M, 790M, and 2B) and downstream tasks demonstrate that without compromising task performance, our Oracle-MoE has achieved state-of-the-art inference speeds across varying memory budgets, revealing its substantial potential for LLM deployments in industry.

Federated graph learning (FGL) aims to collaboratively train a global graph neural network (GNN) on multiple private graphs with preserving the local data privacy. Besides the common cases of data heterogeneity in conventional federated learning, FGL faces the unique challenge of topology heterogeneity. Most of existing FGL methods alleviate the negative impact of heterogeneity by introducing global signals. However, the manners of creating increments might not be effective and significantly increase the computation amount. In light of this, we propose the FedATH, an FGL method with Alleviating Topology Heterogeneity from a causal perspective. Inspired by the causal theory, we argue that not all edges in a topology are necessary for the training objective, less topology information might make more sense. With the aid of edge evaluator, the local graphs are divided into causal and biased subgraphs. A dual-GNN architecture is used to encode the two subgraphs into corresponding representations. Thus, the causal representations are drawn closer to the training objective while the biased representations are pulled away from it. Further, the Hilbert-Schmidt Independence Criterion is employed to strengthen the separability of the two subgraphs. Extensive experiments on six real-world graph datasets are conducted to demonstrate the superiority of the proposed FedATH over the compared approaches.

Sampling-based search, a simple paradigm for utilizing test-time compute, involves generating multiple candidate responses and selecting the best one---typically by verifying each response for correctness. In this paper, we study the scaling trends governing sampling-based search. Among our findings is that simply scaling up a minimalist implementation that uses only random sampling and direct self-verification results in sustained performance improvements that, for example, elevate the Gemini v1.5 Pro model's reasoning capabilities past that of o1-Preview on popular benchmarks. We partially attribute the scalability of sampling-based search to a phenomenon of implicit scaling, where sampling a larger pool of responses in turn improves verification accuracy. We further identify two useful principles for improving self-verification capabilities with test-time compute: (1) comparing across responses provides helpful signals about the locations of errors and hallucinations, and (2) different model output styles are useful for different contexts---chains of thought are useful for reasoning but harder to verify. We also find that, though accurate verification can be elicited, frontier models demonstrate remarkably weak out-of-box verification capabilities and introduce a benchmark to measure progress on these deficiencies.

Large Language Models (LLMs) have emerged as a transformative AI paradigm, profoundly influencing broad aspects of daily life. Despite their remarkable performance, LLMs exhibit a fundamental limitation: hallucination—the tendency to produce misleading outputs that appear plausible. This inherent unreliability poses significant risks, particularly in high-stakes domains where trustworthiness is essential. On the other hand, Formal Methods (FMs), which share foundations with symbolic AI, provide mathematically rigorous techniques for modeling, specifying, reasoning, and verifying the correctness of systems. These methods have been widely employed in mission-critical domains such as aerospace, defense, and cybersecurity. However, the broader adoption of FMs remains constrained by significant challenges, including steep learning curves, limited scalability, and difficulties in adapting to the dynamic requirements of daily applications. To build trustworthy AI agents, we argue that the integration of LLMs and FMs is necessary to overcome the limitations of both paradigms. LLMs offer adaptability and human-like reasoning but lack formal guarantees of correctness and reliability. FMs provide rigor but need enhanced accessibility and automation to support broader adoption from LLMs.

Classical Mixtures of Experts (MoE) are Machine Learning models that involve partitioning the input space, with a separate "expert" model trained on each partition. Recently, MoE-based model architectures have become popular as a means to reduce training and inference costs. There, the partitioning function and the experts are both learnt jointly via gradient descent-type methods on the log-likelihood. In this paper we study theoretical guarantees of the Expectation Maximization (EM) algorithm for the training of MoE models. We first rigorously analyze EM for MoE where the conditional distribution of the target and latent variable conditioned on the feature variable belongs to an exponential family of distributions and show its equivalence to projected Mirror Descent with unit step size and a Kullback-Leibler Divergence regularizer. This perspective allows us to derive new convergence results and identify conditions for local linear convergence; In the special case of mixture of 2 linear or logistic experts, we additionally provide guarantees for linear convergence based on the signal-to-noise ratio. Experiments on synthetic and (small-scale) real-world data supports that EM outperforms the gradient descent algorithm both in terms of convergence rate and the achieved accuracy.

Bayesian optimization (BO) with preference-based feedback has recently garnered significant attention due to its emerging applications. We refer to this problem as Bayesian Optimization from Human Feedback (BOHF), which differs from conventional BO by learning the best actions from a reduced feedback model, where only the preference between two actions is revealed to the learner at each time step. The objective is to identify the best action using a limited number of preference queries, typically obtained through costly human feedback. Existing work, which adopts the Bradley-Terry-Luce (BTL) feedback model, provides regret bounds for the performance of several algorithms. In this work, within the same framework we develop tighter performance guarantees. Specifically, we derive regret bounds of $\tilde{\mathcal{O}}(\sqrt{\Gamma(T)T})$, where $\Gamma(T)$ represents the maximum information gain—a kernel-specific complexity term—and $T$ is the number of queries. Our results significantly improve upon existing bounds. Notably, for common kernels, we show that the order-optimal sample complexities of conventional BO—achieved with richer feedback models—are recovered. In other words, the same number of preferential samples as scalar-valued samples is sufficient to find a nearly optimal solution.

Transformers rely on both content-based and position-based addressing mechanisms to make predictions, but existing positional encoding techniques often diminish the effectiveness of position-based addressing. Many current methods enforce rigid patterns in attention maps, limiting the ability to model long-range dependencies and adapt to diverse tasks. Additionally, most positional encodings are learned as general biases, lacking the specialization required for different instances within a dataset. To address this, we propose con**T**extualized equivari**A**nt **P**osition **E**ncoding (**TAPE**), a novel framework that enhances positional embeddings by incorporating sequence content across layers. TAPE introduces dynamic, context-aware positional encodings, overcoming the constraints of traditional fixed patterns. By enforcing permutation and orthogonal equivariance, TAPE ensures the stability of positional encodings during updates, improving robustness and adaptability. Our method can be easily integrated into pre-trained transformers, offering parameter-efficient fine-tuning with minimal overhead. Extensive experiments show that TAPE achieves superior performance in language modeling, arithmetic reasoning, and long-context retrieval tasks compared to existing positional embedding techniques.

We propose **DocVXQA**, a novel framework for visually self-explainable document question answering, where the goal is not only to produce accurate answers to questions but also to learn visual heatmaps that highlight critical regions, offering interpretable justifications for the model decision. To integrate explanations into the learning process, we quantitatively formulate explainability principles as explicit learning criteria. Unlike conventional relevance map methods that solely emphasize regions relevant to the answer, our context-aware DocVXQA delivers explanations that are contextually sufficient yet representation-efficient. This fosters user trust while achieving a balance between predictive performance and interpretability in document visual question answering applications. Extensive experiments, including human evaluation, provide strong evidence supporting the effectiveness of our method.

Determining the direction of relationships between variables is fundamental for understanding complex systems across scientific domains. While observational data can uncover relationships between variables, it cannot distinguish between cause and effect without experimental interventions. To effectively uncover causality, previous works have proposed intervention strategies that sequentially optimize the intervention values. However, most of these approaches primarily maximized information-theoretic gains that may not effectively measure the reliability of direction determination. In this paper, we formulate the causal direction identification as a hypothesis-testing problem, and propose a Bayes factor-based intervention strategy, which can quantify the evidence strength of one hypothesis (*e.g.*, causal) over the other (*e.g.*, non-causal). To balance the immediate and future gains of testing strength, we propose a sequential intervention objective over intervention values in multiple steps. By analyzing the objective function, we develop a dynamic programming algorithm that reduces the complexity from non-polynomial to polynomial. Experimental results on bivariate systems, tree-structured graphs, and an embodied AI environment demonstrate the effectiveness of our framework in direction determination and its extensibility to both multivariate settings and real-world applications.

Neural network ensembles have proven effective in improving performance across a range of tasks; however, their high computational cost limits their applicability in resource-constrained environments or for large models. Ensemble distillation, the process of transferring knowledge from an ensemble teacher to a smaller student model, offers a promising solution to this challenge. The key is to ensure that the student model is both cost-efficient and achieves performance comparable to the ensemble teacher. With this in mind, we propose a novel ensemble distribution distillation method, which leverages flow matching to effectively transfer the diversity from the ensemble teacher to the student model. Our extensive experiments demonstrate the effectiveness of our proposed method compared to existing ensemble distillation approaches.

Numerous optimization algorithms have a time-varying update rule thanks to, for instance, a changing step size, momentum parameter or, Hessian approximation. Often, such algorithms are used as solvers for the lower-level problem in bilevel optimization, and are unrolled when computing the gradient of the upper-level objective. In this paper, we apply unrolled or automatic differentiation to a time-varying iterative process and provide convergence (rate) guarantees for the resulting derivative iterates. We then adapt these convergence results and apply them to proximal gradient descent with variable step size and FISTA when solving partly-smooth problems. We test the convergence (rates) of these algorithms numerically through several experiments. Our theoretical and numerical results show that the convergence rate of the algorithm is reflected in its derivative iterates.

Dataset contamination, where evaluation datasets overlap with pre-training corpora, inflates performance metrics and undermines the reliability of model evaluations. Measuring dataset contamination thus becomes essential to ensure that performance evaluations genuinely reflect a model's ability to generalize to unseen data, rather than relying on memorized examples. To address this problem, we propose Kernel Divergence Score (KDS), a novel method that evaluates dataset contamination by computing the divergence between the kernel similarity matrix of sample embeddings, before and after fine-tuning on the benchmark dataset. Leveraging the insight that fine-tuning affects unseen samples more significantly than seen ones, KDS provides a reliable measure of contamination. Through extensive experiments on controlled contamination scenarios, KDS demonstrates a near-perfect correlation with contamination levels and outperforms existing baselines. Additionally, we perform comprehensive ablation studies to analyze the impact of key design choices, providing deeper insights into the components and effectiveness of KDS. These ablations highlight the importance of leveraging fine-grained kernel-based information and confirm the reliability of the proposed framework across diverse datasets and settings. Code is released in https://github.com/deeplearning-wisc/kernel-divergence-score.

Large Language Models (LLMs) have demonstrated exceptional performance in code generation, becoming increasingly vital for software engineering and development. Recently, Chain-of-Thought (CoT) has proven effective for complex tasks by prompting LLMs to reason step-by-step and provide a final answer. However, research on *how LLMs learn to reason with CoT data for code generation* remains limited. In this work, we revisit classic CoT training, which typically learns reasoning steps before the final answer. We synthesize a dataset to separate the CoT process from code solutions and then conduct extensive experiments to study how CoT works in code generation empirically. We observe counterintuitive phenomena, suggesting that the traditional training paradigm may not yield benefits for code generation. Instead, training LLMs to generate code first and then output the CoT to explain reasoning steps for code generation is more effective. Specifically, our results indicate that a 9.86% relative performance improvement can be achieved simply by changing the order between CoT and code. Our findings provide valuable insights into leveraging CoT to enhance the reasoning capabilities of CodeLLMs and improve code generation.

Self-attention has emerged as a core component of modern neural architectures, yet its theoretical underpinnings remain elusive. In this paper, we study self-attention through the lens of *interacting entities*, ranging from agents in multi-agent reinforcement learning to alleles in genetic sequences, and show that a single layer linear self-attention can *efficiently* represent, learn, and generalize functions capturing pairwise interactions, including out-of-distribution scenarios. Our analysis reveals that self-attention acts as a *mutual interaction learner* under minimal assumptions on the diversity of interaction patterns observed during training, thereby encompassing a wide variety of real-world domains. In addition, we validate our theoretical insights through experiments demonstrating that self-attention learns interaction functions and generalizes across both population distributions and out-of-distribution scenarios. Building on our theories, we introduce *HyperFeatureAttention*, a novel neural network module designed to learn couplings of different feature-level interactions between entities. Furthermore, we propose *HyperAttention*, a new module that extends beyond pairwise interactions to capture multi-entity dependencies, such as three-way, four-way, or general $n$-way interactions.