ICML 2026 论文列表

Federated stochastic multi-level compositional minimax optimization supports a growing number of machine learning applications. However, the interplay of multi-level compositional structure and minimax formulation in federated learning setting poses significant optimization challenges, resulting in slow convergence rates for existing algorithms. In this paper, we propose a novel federated learning algorithm, LS$^2$MC-GDA, that leverages smoothing techniques and variance-reduced stochastic compositional gradients. To support our theoretical analysis, we introduce a stage-wise extension of LS$^2$MC-GDA, which serves to bridge the gap between different stationarity measures. We establish that our algorithm achieves a sample complexity of $O(\kappa^{3/2}/N\epsilon^3)$ and a communication complexity of $O(\kappa/\epsilon^2)$, substantially improving existing theoretical results in terms of the condition number $\kappa$ and the solution accuracy $\epsilon$ and achieving a linear speedup with respect to the number of workers $N$. Finally, experimental results validate the effectiveness of our algorithm.

Polytrees are a subclass of Bayesian networks that seek to capture the conditional dependencies between a set of $n$ variables as a directed forest and are motivated by their more efficient inference and improved interpretability. Since the problem of learning the best polytree is NP-hard, we study which restrictions make it more tractable by considering for example in-degree bounds, properties of score functions measuring the quality of a polytree, and approximation algorithms. We devise an algorithm that finds the optimal polytree in time $\mathcal{O}((2+\epsilon)^n)$ for arbitrarily small $\epsilon > 0 $ and any constant in-degree bound $k$, improving over the fastest previously known algorithm of time complexity $\mathcal{O}(3^n)$. We further give polynomial-time algorithms for finding a polytree whose score is within a factor of $k$ from the optimal one for arbitrary scores and a factor of $2$ for additive ones. Many of the results are complemented by (nearly) tight lower bounds for either the time complexity or the approximation factors.

Deep Reinforcement Learning (DRL) has emerged as a promising approach for solving Combinatorial Optimization (CO) problems, such as the 3D Bin Packing Problem (3D-BPP), Traveling Salesman Problem (TSP), or Vehicle Routing Problem (VRP), but these neural solvers often exhibit brittleness when facing distribution shifts. To address this issue, we uncover the Satisficing Generalization Edge, which we validate both theoretically and experimentally: identifying a set of promising actions is inherently more generalizable than selecting the single optimal action. To exploit this property, we propose Adaptive Selection After Proposal (ASAP), a generic framework that decomposes the decision-making process into two distinct phases: a proposal policy that acts as a robust filter, and a selection policy as an adaptable decision maker. This architecture enables a highly effective online adaptation strategy where the selection policy can be rapidly fine-tuned on a new distribution. Concretely, we introduce a two-phase training framework enhanced by Model-Agnostic Meta-Learning (MAML) to prime the model for fast adaptation. Extensive experiments on 3D-BPP, TSP, and CVRP demonstrate that ASAP improves the generalization capability of state-of-the-art baselines and achieves superior online adaptation on out-of-distribution instances.

Modern vision-language models achieve strong performance in static perception, but remain limited in the complex spatiotemporal reasoning required for embodied, egocentric tasks. A major source of failure is their reliance on temporal priors learned from passive video data, which often leads to spatiotemporal hallucinations and poor generalization in dynamic environments. To address this, we present EgoTSR, a curriculum-based framework for learning task-oriented spatiotemporal reasoning. EgoTSR is built on the premise that embodied reasoning should evolve from explicit spatial understanding to internalized task-state assessment and finally to long-horizon planning. To support this paradigm, we construct EgoTSR-Data, a large-scale dataset comprising 46 million samples organized into three stages: Chain-of-Thought supervision for explicit reasoning, weakly supervised tagging for internalizing reasoning, and long-horizon sequences composed of orthogonal atomic subtasks. We further introduce a Reasoning-Enhanced Task Decomposition mechanism that explicitly models causal dependencies between actions and objects, enabling controllable planning from high-level task descriptions. To rigorously validate our approach, we establish a Dual-Level Evaluation Framework that covers both atomic spatial perception and logical planning. Extensive experiments demonstrate that EgoTSR effectively eliminates chronological biases, achieving 92.4% accuracy on long-horizon logical reasoning tasks while maintaining 88.2% fine-grained perceptual precision, significantly outperforming existing open-source and closed-source state-of-the-art models.

We propose a minimal agentic baseline that enables systematic comparison across different AI-based theorem prover architectures. This design implements the core features shared among state-of-the-art systems: iterative proof refinement, library search and context management. We evaluate this agentic approach using qualitatively different benchmarks and compare various frontier language models and design choices. Our results show competitive performance compared to state-of-the-art approaches, while using a significantly simpler architecture and a fraction of their cost. Additionally, we demonstrate consistent advantages of an iterative approach over multiple single-shot generations, especially in terms of sample efficiency and cost effectiveness. The implementation is released open-source as a candidate reference for future research and as an accessible prover for the community.

Distribution Matching Distillation (DMD) is a powerful acceleration paradigm, yet its stability is often compromised in **Forbidden Zones**—regions where the real teacher provides unreliable guidance while the fake teacher exerts insufficient repulsive force. In this work, we propose a unified optimization framework that reinterprets prior art as implicit strategies to avoid these corrupted regions. Based on this insight, we introduce Adaptive Matching Distillation (**AMD**), a self-correcting mechanism that utilizes reward proxies to explicitly detect and escape Forbidden Zones. AMD dynamically prioritizes corrective gradients via structural signal decomposition and introduces Repulsive Landscape Sharpening to enforce steep energy barriers against failure mode collapse. Extensive experiments across image and video generation tasks (e.g., SDXL, Wan2.1) and rigorous benchmarks (e.g., VBench, GenEval) demonstrate that AMD significantly enhances sample fidelity and training robustness. For instance, AMD improves the HPSv2 score on SDXL from **30.64** to **31.25**, outperforming state-of-the-art baselines. These findings validate that explicitly rectifying optimization trajectories within Forbidden Zones is essential for pushing the performance ceiling of few-step generative models.

Scaling laws provide a fundamental framework for understanding the performance of Language Models (LMs), yet deriving them requires prohibitively expensive evaluations across thousands of checkpoints or millions of inference samples. To address this, we introduce Item Response Scaling Laws (IRSL), a unified framework that integrates Item Response Theory (IRT) within the scaling law framework. Unlike traditional approaches that treat each model-benchmark pair in isolation, IRSL disentangles latent model ability from question characteristics, factorizing the scaling law estimation for $M$ models and $N$ questions to significantly reduce parameter complexity from $O(M \times N)$ to $O(M + N)$. We instantiate IRSL with Beta-IRT, which leverages the empirical probability responses of LMs---such as token probabilities in pre-training and pass rates in test-time sampling---to capture richer signals than binary responses. We validate our approach across two prevalent scaling paradigms: (1) pre-training downstream scaling, using 6,612 LM checkpoints and 37,682 questions from 10 benchmarks; and (2) test-time scaling, using 12 LMs and 120 questions from 4 benchmarks with up to 2,500 samples per question. Given a one-time calibration on existing model responses, IRSL yields more reliable scaling estimates using only 50 questions per benchmark (a 99.9\% reduction), achieving comparable or superior decision accuracy to traditional approaches. Furthermore, we show that the estimated latent model abilities are generalizable, enabling accurate performance forecasting across benchmarks that share the same measurement objective.

In AI for Science, physics-informed losses are increasingly used to train learned compressors for scientific data, but their rate--distortion implications remain poorly understood. At fixed bitrate, these objectives often improve preservation of a target physical observable while degrading standard reconstruction fidelity. We develop a local geometric theory showing that this tradeoff is governed by the interaction of latent-space sensitivities induced by the entropy model, the physical observable, and the distortion metric. At each operating point, these induce preferred directions along which compression noise should be suppressed, yielding an anisotropic error-allocation mechanism. When these directions are misaligned, improving the observable at fixed rate necessarily worsens standard distortion, establishing a fundamental limit on simultaneous preservation. We formalise this through a local tangent-space rate--distortion law and introduce a practical alignment diagnostic based on dominant eigenspace overlap. Experiments across scientific domains test the theory and validate that the alignment diagnostic correlates with observed data- and physics-space trade-offs.

Disentanglement learning aims to separate the underlying factors of variation (FoV) to improve generalization. However, most FoV-based latent-vector-centric methods impose objective-driven constraints at a bottleneck, and it is difficult to translate disentanglement into consistent gains on downstream tasks without inductive bias. Motivated by architectural approaches complementary to vector-centric objectives for downstream tasks, we propose the *Orthogonal Subspaces Projection* (OSP) layer, a plug-and-play module that integrates into intermediate layers and promotes FoV separation by projecting latent features into mutually orthogonal subspaces. Across diverse domains and tasks, models equipped with the OSP layer improve disentanglement quality and generalization in downstream tasks, including computer vision (classification, detection, and segmentation), natural language processing (word analogy, and text classification), and fine-tuning settings on large backbones.

Lifelong multimodal knowledge editing allows vision language models to continuously adapt to dynamic updates to avoid catastrophic forgetting. To mitigate interference between sequential updates, recent paradigms have shifted towards modular parameter isolation. However, this strategy faces a critical scalability bottleneck: accumulating dense parameter blocks can lead to excessive memory growth, and managing these independent modules often uses decoupled routing mechanisms, resulting in architectural redundancy. To address this issue, we propose **TIME** (**T**ensor-Factorized **I**ntrinsic **M**ixture-of-**E**xperts), a unified framework harmonizing parameter efficiency with structural self-routing. TIME parameterizes each knowledge edit as a compact CP-decomposed tensor, significantly reducing complexity compared to low-rank matrices. Furthermore, departing from auxiliary semantic retrievers, we introduce an intrinsic routing mechanism that utilizes the tensor's input factors to directly define the active subspace, effectively enabling expert parameters to serve simultaneously as the routing logic. Extensive experiments demonstrate that TIME achieves state-of-the-art performance on lifelong editing benchmarks while successfully reducing memory usage and inference latency.

Grokking, a sudden transition from memorization to generalization, has been closely linked to the emergence of low-dimensional representations; yet the mechanism driving this organization remains elusive. Here, we propose that intrinsic task symmetries are the key drivers of grokking, inducing structured geometries in representation space. Our analysis reveals a consistent three-stage training dynamic: (i) data memorization, (ii) intrinsic symmetry acquisition, and (iii) geometric organization. We show that generalization emerges during the symmetry acquisition phase, and subsequently the embedding space organizes into a low-dimensional structured geometry. We validate this mechanism across diverse algorithmic domains, spanning algebraic (modular arithmetic), structural (graph metric completion), and relational (comparison) reasoning tasks. Leveraging these insights, we formulate a symmetry-based criterion for generalization and propose symmetry- and geometry-prompting training strategies that can accelerate generalization. Together, our results establish intrinsic symmetry as a central mechanism enabling neural networks to move beyond memorization and achieve robust algorithmic reasoning.

Many materials properties depend on higher-order derivatives of the potential energy surface, yet machine learned interatomic potentials (MLIPs) trained with a standard loss on energy, force, and stress errors can exhibit error in curvature, degrading the prediction of vibrational properties. We introduce phonon fine-tuning (PFT), which directly supervises second-order force constants of materials by matching MLIP energy Hessians to DFT-computed force constants from finite displacement phonon calculations. To scale to large supercells, PFT stochastically samples Hessian columns and computes the loss with a single Hessian-vector product. We also use a simple co-training scheme to incorporate upstream data to mitigate catastrophic forgetting. On the MDR Phonon benchmark, PFT improves Nequix MP by 55% on average across phonon thermodynamic properties and achieves state-of-the-art accuracy among models trained on Materials Project trajectories. PFT also generalizes to improve properties beyond second-derivatives, improving thermal conductivity predictions that rely on third-order derivatives of the potential energy.

While latent diffusion models (LDMs) have emerged as powerful priors for inverse problems, existing LDM-based solvers frequently suffer from instability. In this work, we first identify the instability as a discrepancy between the solver dynamics and stable reverse diffusion dynamics learned by the diffusion model, and show that reducing this gap stabilizes the solver. Building on this, we introduce *Measurement-Consistent Langevin Corrector (MCLC)*, a theoretically grounded plug-and-play stabilization module that remedies the LDM-based inverse problem solvers through measurement-consistent Langevin updates. Compared to prior approaches that rely on linear manifold assumptions, which often fail to hold in latent space, MCLC provides a principled stabilization mechanism, leading to more stable and reliable behavior in latent space.

Engineering construction automation aims to transform natural language specifications into physically viable structures, requiring complex integrated reasoning under strict physical constraints. While modern LLMs possess broad knowledge and strong reasoning capabilities that make them promising candidates for this domain, their construction competencies remain largely unevaluated. To address this gap, we introduce BuildArena, the first physics-aligned interactive benchmark designed for language-driven engineering construction. Technically, it contributes to the community in two aspects: (1) an extendable task design strategy spanning static and dynamic mechanics across multiple difficulty tiers; (2) a 3D Spatial Geometric Computation Library for supporting construction based on language instructions. On nine frontier LLMs and three additional open-weight models, BuildArena comprehensively evaluates their capabilities for language-driven and physics-grounded construction automation. We release the code at https://github.com/AI4Science-WestlakeU/BuildArena to benefit construction automation in engineering applications.

Counterfactual explanations (CFs) help understand machine learning models by identifying minimal input changes that would lead to alternative model outcomes. Recent work demonstrates their utility for reconstructing black-box models, enabling third-party auditing of opaque decision systems for fairness and accountability. Still, CF-based reconstruction may suffer from decision boundary shifts, overfitting, and restrictive assumptions requiring online query access to target platforms. We propose **REconstruction via Counterfactual-Aware waSserstein opTimization (RECAST)** under limited data and restricted access, a behavioral surrogate model based on Wasserstein barycenteric prototypes. Our approach addresses decision boundary shifts by incorporating CFs as informative, though less representative, samples for both classes, maintaining high surrogate fidelity in low-sample regimes without requiring online access during reconstruction. To enhance fairness auditing, our method enables systematic group fairness diagnostics. Experiments on real-world datasets and various setups show that **RECAST** effectively achieves high fidelity and query efficiency, as well as stable results even when the access is limited and noisy.

Retrieval quality is the primary bottleneck for accuracy and robustness in retrieval-augmented generation (RAG). Current evaluation relies on heuristically constructed query sets, which introduce a hidden intrinsic bias. We formalize retrieval evaluation as a statistical estimation problem, showing that metric reliability is fundamentally limited by the evaluation-set construction. We further introduce \emph{semantic stratification}, which grounds evaluation in corpus structure by organizing documents into an interpretable global space of entity-based clusters and systematically generating queries for missing strata. This yields (1) formal semantic coverage guarantees across retrieval regimes and (2) interpretable visibility into retrieval failure modes. Experiments across multiple benchmarks and retrieval methods validate our framework. The results expose systematic coverage gaps, identify structural signals that explain variance in retrieval performance, and show that stratified evaluation yields more stable and transparent assessments while supporting more trustworthy decision-making than aggregate metrics.

Text-to-image (T2I) systems increasingly rely on upstream prompters, either humans or multimodal large language models (MLLMs), to translate user intent into detailed prompts. Yet current benchmarks fix the prompt and only evaluate T2I models, leaving the prompting proficiency of this upstream component entirely unmeasured. We introduce AtelierEval, the first unified benchmark that quantifies prompting proficiency across 360 expert-crafted tasks. Grounded in a cognitive view, it spans three task categories and instantiates tasks using a taxonomy of real-world challenges, with a dual interface for both humans and MLLMs. To enable scalable and reliable evaluation, we propose AtelierJudge, a skill-based, memory-augmented agentic evaluator. It produces subjective and objective scores for prompt–image pairs, achieving a Spearman correlation of 0.79 with human experts, approaching human performance. Extensive experiments benchmark 8 MLLMs against 48 human users across 4 T2I backends, validate AtelierEval as a robust diagnostic tool, and reveal the superiority of mimicry over planning, advocating for an image-augmented direction for future prompters. Our work is released to support future research.

Experimental design has emerged as a powerful approach for improving the sample efficiency of A/B testing, yet existing designs rely critically on correctly specified models. We study robust sequential experimental design under model misspecification and develop a unified framework that covers both contextual bandit and dynamic settings. Theoretically, we prove that our design bounds the worst-case mean squared error of the estimated treatment effect. Empirically, we demonstrate the effectiveness of the proposed approach using synthetic and real-world datasets from a leading technology company.

We generalize the attention mechanism by viewing it through the lens of Entropic Optimal Transport, revealing that standard attention corresponds to a transport problem regularized by an implicit uniform prior. We introduce Generalized Optimal transport Attention with Trainable priors (GOAT), a new attention mechanism that replaces this naive assumption with a learnable, continuous prior. This prior maintains full compatibility with optimized kernels such as FlashAttention. GOAT also provides an EOT-based explanation of attention sinks and materializes a solution for them, avoiding the representational trade-offs of standard attention. Finally, by absorbing spatial information into the core attention computation, GOAT learns an extrapolatable prior that combines the flexibility of learned positional embeddings with the length generalization of fixed encodings.