ICML 2026 论文列表

Efficient sampling of molecular systems at thermodynamic equilibrium is a hallmark challenge in statistical physics. This challenge has driven the development of Boltzmann Generators (BGs), which allow rapid generation of uncorrelated equilibrium samples by combining a generative model with exact likelihoods and an importance sampling correction. However, modern BGs predominantly rely on Normalizing Flows (NFs), which either suffer from limited expressivity due to strict invertibility constraints (discrete time) or computationally expensive likelihoods (continuous time). In this paper, we propose Autoregressive Boltzmann Generators (ArBG), a novel autoregressive modelling framework that overcomes these limitations by departing from the flow-based BG paradigm. ArBG circumvents the topological constraints of flows and enables sequential inference-time interventions, while offering enhanced scalability by leveraging architectures effective in Large Language Models. We empirically demonstrate that ArBG leads to significant improvements over flow-based models across all benchmarks, but particularly in larger peptide systems such as the 10-residue Chignolin. Furthermore, we introduce Robin, a 132M parameter transferable model trained with the ArBG framework which improves over the previous state-of-the-art, reducing the zero-shot energy error, $\mathcal{E}$-$\mathcal{W}_2$, on 8-residue systems by $\sim 60$\%.

Sparse optimization is a fundamental challenge in various practical applications. A popular approach to sparse optimization is Lp regularization. However, it may encounter optimization instability due to the unbounded gradients when 0<p<1. In this paper, we introduce a novel approach to sparse optimization termed ReWA, based on Reparameterization, Weight decay, and Adaptive learning rate. ReWA is closely connected to lp-regularization, yet it unveils a distinct optimization landscape that helps mitigate instability issues. Experiments on CIFAR-10 and ImageNet with ResNets demonstrate that ReWA leads to significant sparsity improvements over the L1-regularization approach while preserving test accuracy.

As predictive models are increasingly deployed in high-stakes settings such as credit approval, there is a growing need for post-hoc methods that provide recourse to affected individuals. Many such models operate on tabular data, where features correspond to real-world attributes. Recently, in-context learning (ICL) has enabled large language models to perform tabular prediction by conditioning on labeled examples at inference time, without explicit training. However, algorithmic recourse for tabular decision-making under ICL remains largely unexplored. In this work, we present the first study of algorithmic recourse for tabular data under ICL. We carry out a theoretical analysis, showing that recourse remains well-defined and bounded, and we characterize how recourse converges toward classical solutions as the context size increases. In practice, we propose a novel zeroth-order recourse framework, Adaptive Subspace Recourse for In-Context Learning (ASR-ICL), that efficiently generates actionable and sparse recourse for black-box ICL models. The proposed framework naturally extends to multi-class tabular tasks. Experiments across multiple real-world datasets and models demonstrate that ASR-ICL achieves recourse quality comparable to existing methods with fewer queries and empirically confirm the predicted convergence behavior, supporting our theoretical analysis.

Causal discovery from observational count data poses unique challenges, particularly when the data exhibit inherent branching structures, such as an upstream ad impression event triggering a downstream purchase event with certain probability. Such branching dynamics are naturally modeled by thinning operators (for branching) and an independent Poisson distribution (for exogenous noise), constituting a Poisson Branching Structural Causal Model (PB-SCM). However, existing approaches based on PB-SCM rely on the restrictive assumption of causal sufficiency, failing to account for ubiquitous latent confounders. In this work, we propose a Latent Confounding Poisson Branching Structural Causal Model (LC-PB-SCM) to bridge this gap. We leverage Probability Generating Function (PGF) to characterize the complex dependencies introduced by latent confounding. Then, we establish a Trie representation theorem that maps the branching structure to algebraic properties of PGF monomials. Based on local PGF, we establish a complete identifiability condition for local 3-variables covering all causal patterns distinguishable up to monomial equivalence. Finally, we propose a practical algorithm to learn causal structures under latent confounding and demonstrate its effectiveness through experiments on both synthetic and real-world datasets.

Aggregation-Free Federated Learning enables joint training by sharing synthetic data, aiming to eliminate data heterogeneity across clients. However, existing methods fail to explicitly separate the principal and residual components of dataset, leading to biased synthetic data. In this paper, we propose a novel Unbiased Synthetic Data optimization method FedUSD for Aggregation-Free Federated Learning, which is achieved by exploring the High-energy Orthogonal Base (HOB) and variance of dataset in feature space. Our FedUSD is inspired by the discovery that principal component concentrates in HOB while residual component independently reflects in variance, regardless of networks. Based on the observation, we develop a method that mathematically optimizes synthetic data by matching both HOB and variance with those of real data. Besides, we experimentally show the superior effectiveness of leveraging HOB and variance to separately extract the principal and residual components over existing methods. We also theoretically prove that FedUSD achieves unbiased synthetic data and thus convergence. Without introducing any constraints, FedUSD thereby yields significant improvements over the state-of-the-arts in terms of global model performance, under equivalent communicational costs. For example, on the SVHN dataset, FedUSD improves 6.74\% to 30.82\% which is higher than others with Dirichlet coefficient $\alpha=0.01$.

Two-sided matching markets are pervasive in numerous real-world applications, ranging from labor markets to online advertising. A rich line of research has studied the matching bandit problem, where participants learn their preferences through iterative interactions. However, existing works assume a static environment with fixed participants and require synchronized learning, in which all participants start simultaneously and have access to a global clock. In reality, matching markets are inherently dynamic: participants may enter and leave at arbitrary time steps without any global signal, creating coordination challenges. To study the dynamic setting, we first investigate one-sided learning under uncoordinated player arrivals, where only the players need to learn their preferences. We propose the Way-SE algorithm, which achieves a regret of $O(\frac{K^2 \log T}{\Delta_{\min}^2})$, where $K$ is the number of arms, $T$ is the time horizon, and $\Delta_{min}$ is the minimum utility gap. This is done through a distributed exploration mechanism that coordinates exploration implicitly via just local clocks. More importantly, we extend our work to fully decentralized dynamic two-sided learning, where both sides need to learn their preferences, and players arrive or depart arbitrarily. We introduce Way-SE-2S, the first algorithm to achieve sublinear regret $O\left(\frac{K T^{1-1/K}(\log T)^{2/K}}{\Delta_{\min}^2}\right)$ in this challenging environment, without requiring global signals, restrictive preference structures, or observability of the results of competing agents. Our work provides the first theoretical guarantee for stable matching in fully decentralized and uncoordinated bandit markets.

Efficiently processing long sequences with Transformer models usually requires splitting the computations across accelerators via context parallelism. The dominant approaches in this family of methods, such as Ring Attention or DeepSpeed Ulysses, enable scaling over the context dimension but do not focus on memory efficiency, which limits the sequence lengths they can support. More advanced techniques, such as Fully Pipelined Distributed Transformer or activation offloading, can further extend the possible context length at the cost of training throughput. In this paper, we present UPipe, a simple yet effective context parallelism technique that performs fine-grained chunking at the attention head level. This technique significantly reduces the activation memory usage of self-attention, breaking the activation memory barrier and unlocking much longer context lengths. Our approach lowers the peak activation memory usage by as much as **82.5%** for 70B Transformers, while matching previous context parallelism techniques in terms of training speed. UPipe can support maximum context lengths of up to 5M tokens for training 8B models on a single 8xH100 node, improving upon prior methods by **25%**.

Ensuring fair and equitable treatment across diverse groups, particularly in multi-class classification tasks, poses a significant challenge due to the persistent biases inherent in machine learning models. Most existing bias mitigation techniques are tailored to binary settings, and the presence of multi-dimensional outputs and complex fairness mechanisms makes their extension to multi-class scenarios neither straightforward nor effective. In this paper, we investigate two fundamental, unresolved challenges in fair classification: (i) *characterizing the optimal accuracy-fairness frontier in multi-class settings*, and (ii) *designing practical algorithms that attain this optimum across different training phases*. To tackle these challenges, we first specify an analytically tractable probabilistic formulation of the optimal classifier under fairness constraints. Building upon this, we propose two attribute-blind algorithms to enforce fairness requirements in practice: an in-processing approach for fairness intervention during training via the reduction approach, and a post-processing approach for fine-tuning output probabilities with plug-in estimation. Theoretical analysis reveals that both methods converge to the optimal accuracy-fairness Pareto frontier. Experiments conducted on multiple datasets demonstrate the superior performance of our methods in balancing accuracy and fairness.

Video editing has evolved toward In-Context Learning (ICL) paradigms, yet the resulting quadratic attention costs create a critical computational bottleneck. In this work, we propose **I**n-context **S**parse **A**ttention (**ISA**), the first experimentally lossless sparse framework tailored for ICL video editing. Our design is grounded in two key insights: __**first**__, context tokens exhibit significantly lower saliency than source tokens; __**second**__, we theoretically prove and empirically validate that Query sharpness correlates with approximation error. Motivated by these findings, ISA implements an efficient pre-selection strategy to prune redundant context, followed by a dynamic query grouping mechanism that routes high-error queries to full attention and low-error ones to a computationally efficient 0-th order Taylor sparse attention. Furthermore, we construct a scalable pipeline to curate a 1M-sample dataset and train __**LIVEditor-14B**__, a novel lightning video editing model via ISA. Extensive experiments demonstrate that LIVEditor-14B achieves a ~60% reduction in latency while surpassing state-of-the-art methods across EditVerseBench, IVE-Bench, and VIE-Bench, delivering experimentally lossless acceleration without compromising visual fidelity.

Training large language models via self-play often suffers from a persistent iteration-collapse, where performance initially improves but subsequently regresses as training iterations increase. We analyze this phenomenon as arising from cross-iteration degeneration, where the task-generation distribution becomes increasingly confined to a narrow subset of familiar (seen) problems, weakening the effective learning signal and destabilizing training. To address this issue, we propose a plug-in approach that augments existing self-play pipelines with a one-class novelty reward. A Seen Detector trained on a historical buffer of previously used training problems identifies in-support instances and discourages redundant generation by the questioner, thereby steering exploration toward under-explored yet learnable regions. Experimental results show that the proposed method mitigates iteration-collapse during iterative training and yields consistent improvements.

Despite advances in long-context inference, large language models (LLMs) remain fundamentally limited by the key-value (KV) caching mechanisms that are necessary for stable computation. Techniques such as selective token eviction and pruning have vastly mitigated these issues, but often discard core information to manage the growing cache. In this paper, we propose _**A**ttention with **R**outed **M**emory_ (_**ARM**_) a novel KV caching structure that introduces a fully differentiable, fixed-size memory system organized as a hierarchical router. Via a Gumbel-Softmax, _**ARM**_ learns to select memory slots and perform sigmoid-gated updates that softly combine new and stored information, avoiding hard eviction and reducing information loss. By further training a policy to dynamically select varying amounts of memory at inference, _**ARM**_ adapts its accesses for both simple contexts and inputs that require deeper reasoning, enabling more scalable and effective retrieval on both short- and long-contexts. Experimental results on standard commonsense and long-context reasoning benchmarks demonstrate that _**ARM**_ achieves superior performance and efficiency compared to fixed KV-caching approaches, while remaining efficient and scalable in terms of both memory and generation latency.

Aligning Large Language Models (LLMs) with the diverse spectrum of human values remains a central challenge: preference-based methods often fail to capture deeper motivational principles. Value-based approaches offer a more principled path, yet three gaps persist: extraction often ignores hierarchical structure, evaluation detects presence but not calibrated intensity, and steerability of LLMs at controlled intensities remains insufficiently understood. To address these limitations, we introduce VALUEFLOW, a unified framework that spans extraction, evaluation, and steering with calibrated intensity control. The framework integrates three components: (i) HiVES, a hierarchical value embedding space that captures intra- and cross-theory value structure; (ii) the Value Intensity DataBase (VIDB), a large-scale resource of value-labeled texts with intensity estimates derived from ranking-based aggregation; and (iii) an anchor-based evaluator that produces consistent intensity scores for model outputs by ranking them against VIDB panels. Using VALUEFLOW, we conduct a comprehensive large-scale study across ten models and four value theories, identifying asymmetries in steerability and composition laws for multi-value control. This paper establishes a scalable infrastructure for evaluating and controlling value intensity, advancing pluralistic alignment of LLMs.

Machine learning models are often intended to augment rather than replace human decision-makers, by providing information that is complementary to human judgement. Yet, in practice, human decision makers routinely fail to realize such complementary gains, even when models provide useful signal. In this work, we study how asymmetric information about the quality of information available to a human decision maker vs. an AI impacts the ability of a decision maker to extract complementary value from AI predictions. We show that a key factor is the error correlation structure between human and AI predictions. In particular, when the AI's prediction errors are \textit{negatively correlated} with those of the human, the decision-maker can construct robust strategies which guarantee improvements in expected utility. We empirically investigate whether these conditions for complementarity arise in practice, using real-world forecasting benchmarks.

Large Language Models (LLMs) excel at code generation, yet ensuring the functional correctness of their outputs remains a persistent challenge. Recent studies have applied Test-Driven Development (TDD) to refine code, leveraging execution feedback to guide the model toward correct solutions. However, such feedback is often noisy and uninformative, stemming from the scarcity of high-quality test cases and the abundance of noisy, auto-generated ones. In this work, we shift the focus from test-case generation to feedback quality. We introduce the Property-Generated Solver (PGS), a novel feedback-centric framework designed to generate highly effective feedback via two principles: it must provide semantic guidance beyond simple I/O mismatches through property validation, and be structurally minimal, to reduce cognitive load and isolate root causes. PGS operates by checking high-level program properties (e.g., a sorting function must produce a non-decreasing sequence) then providing the simplest failing counterexample to the LLM. This property-driven, minimal feedback steers LLMs toward correct and generalizable solutions. Across diverse benchmarks, PGS demonstrates superior performance, achieving a bug fix rate 1.4x-1.6x higher than the strongest debugging-based approaches and establishing a new state-of-the-art in automated code refinement.

While LLM-as-a-Judge is widely used in automated evaluation, existing validation practices primarily operate at the level of observed outputs, offering limited insight into whether LLM judges themselves function as stable and reliable measurement instruments. To address this limitation, we introduce a two-phase diagnostic framework for assessing reliability of LLM-as-a-Judge, grounded in Item Response Theory (IRT). The framework adopts Graded Response Model (GRM) of IRT and formalizes reliability along two complementary dimensions: (1) intrinsic consistency, defined as the stability of measurement behavior under prompt variations, and (2) human alignment, capturing correspondence with human quality assessments. We empirically examine seven LLM judges with this framework, and show that leveraging IRT-GRM yields interpretable signals for diagnosing judgments systematically. These signals provide practical guidance for verifying reliability of LLM-as-a-Judge and identifying potential causes of unreliability.

Graphs provide a natural representation of relational structure that arises across diverse domains. Despite this ubiquity, graph structure is typically learned in a modality- and task-isolated manner, where graph representations are constructed within individual task contexts and discarded thereafter. As a result, structural regularities across modalities and tasks are repeatedly reconstructed rather than accumulated at the level of intermediate graph representations. This motivates a representation-learning question: *how should graph structure be organized so that it can persist and accumulate across heterogeneous modalities and tasks?* We adopt a representation-centric perspective in which graph structure is treated as a structural substrate that persists across learning contexts. To instantiate this perspective, we propose **G-Substrate**, a **g**raph **substrate** framework that organizes learning around shared graph structures. G-Substrate comprises two complementary mechanisms: a unified structural schema that ensures compatibility among graph representations across heterogeneous modalities and tasks, and an interleaved role-based training strategy that exposes the same graph structure to multiple functional roles during learning. Experiments across multiple domains, modalities, and tasks show that G-Substrate outperforms task-isolated and naive multi-task learning methods. The codebase, model, and datasets are available at <https://github.com/zmli6/G-Substrate>.

Reward design remains a significant bottleneck in applying reinforcement learning (RL) to real-world problems. A popular alternative is reward learning, where reward functions are inferred from human feedback rather than manually specified. Recent work has proposed learning reward functions from human ratings rather than traditional binary preferences, enabling richer and potentially less cognitively demanding supervision. Building on this paradigm, we introduce a new rating-based RL method, Ranked Return Regression for RL (R4). At its core, R4 uses a novel ranking mean squared error loss that learns from a dataset of trajectory–rating pairs, treating the human-provided discrete ratings (e.g., "bad," "neutral," "good") as ordinal targets. Unlike prior rating-based approaches, R4 offers formal guarantees: its solution set is provably minimal and complete under mild assumptions. Empirically, using both human-provided and simulated ratings, we demonstrate that R4 consistently matches or outperforms existing rating and preference-based RL methods on robotic benchmarks from OpenAI Gym and the DeepMind Control Suite.

Token-based transformer world models have shown strong performance in visual reinforcement learning, but often suffer from temporal inconsistency in long-horizon rollouts, including object duplication, disappearance, and transmutation. A key reason is that most existing approaches treat next-frame prediction purely as a token generation problem, without considering the persistence of tokens across time. We introduce Identifiable Token Correspondence (ITC), a decoding step for token-based transformer world models that formulates next-frame prediction as a structured assignment problem with latent token correspondence variables: each next-frame token is explained either by copying a token from the previous frame or by generating a new one. ITC leaves the transformer architecture and training procedure unchanged and can be added on top of existing backbones. Our experiments show state-of-the-art performance on 4 challenging benchmarks. The proposed method achieves a return of 72.5% and a score of 35.6% on the Craftax-classic benchmark, significantly surpassing the previous best of 67.4% and 27.9%. We release our source code at https://github.com/snu-mllab/Identifiable-Token-Correspondence.

Foundational models pretrained on huge amounts of data learn representations that evolve across depth, forming a hierarchy of embeddings with distinct semantic content and geometric structure. Contrary to the widespread practice of using only the final layer or shallow mixtures, we show that task-relevant information is distributed non-monotonically across layers and cannot be recovered by na\"ive aggregation. Through a geometric and empirical study across multiple modalities, we show that effective transfer depends on identifying which layers encode task-discriminative structure and how their embeddings are geometrically organized. We introduce Layer-wise Optimal Embedding Selection (LOES), a constructive spectral method that identifies task-discriminative subspaces by minimizing residual error under orthogonality and isotropy constraints. To align fine-tuning with this selection principle, we further propose Geometric Regularization (GeoReg), which enforces a simplicial structure on class manifolds and stabilizes representation geometry during fine-tuning. Across a wide range of architectures, depths, modalities, and data regimes, LOES consistently outperforms standard baselines, with gains that grow as model depth increases. Beyond accuracy, our method reveals how semantic factors are distributed across layers, thereby enabling cross-lingual and cross-modal interpretability analyses. Together, our results provide strong evidence that layerwise embedding geometry is not incidental but central to how deep models represent and transfer knowledge.