ICML 2026 论文列表

As Text-to-Image (T2I) diffusion models are increasingly used in real-world creative workflows, a principled framework for valuing contributors who provide a collection of data is essential for fair compensation and sustainable data marketplaces. While the Shapley value offers a theoretically grounded approach to attribution, it faces a dual computational bottleneck: (i) the prohibitive cost of exhaustive model retraining for each sampled subset of players (i.e., data contributors) and (ii) the combinatorial number of subsets needed to estimate marginal contributions due to contributor interactions. To this end, we propose **SurrogateSHAP**, a retraining-free framework that approximates the expensive retraining game through inference from a pretrained model. To further improve efficiency, we employ a gradient-boosted tree to approximate the utility function and derive Shapley values analytically from the tree-based model. We evaluate SurrogateSHAP across three diverse attribution tasks: (i) image quality for DDPM-CFG on CIFAR-20, (ii) aesthetics for Stable Diffusion on Post-Impressionist artworks, and (iii) product diversity for FLUX.1 on Fashion-Product data. Across settings, SurrogateSHAP outperforms prior methods while substantially reducing computational overhead, consistently identifying influential contributors across multiple utility metrics. Finally, we demonstrate that SurrogateSHAP effectively localizes data sources responsible for spurious correlations in clinical images, providing a scalable path toward auditing safety-critical generative models. Code is available at https://anonymous.4open.science/r/CFG-Attribution-15DD/

Protein mutation effect prediction is fundamental to protein engineering and disease variant interpretation, yet experimentally measured mutation data remain accurate but extremely sparse. To provide scalable supplementary mutation signals, we construct a PDB-wide mutation augmentation dataset that exhaustively enumerates single-site substitutions on experimentally resolved protein structures and aligns mutation signals from physics-based energy models, protein language models, and inverse folding models. Large-scale analysis under a unified mutation preference representation reveals substantial differences in the consistency, concentration, and substitution patterns of mutation distributions across models, indicating that disagreement is pervasive and reflects conflicting inductive biases rather than random noise. Motivated by these observations, we propose an unsupervised multi-source mutation preference distillation framework that learns from relative mutation preferences while explicitly modeling cross-source disagreement. Without using any experimental mutation labels during training, our approach achieves the best overall performance among the evaluated zero-shot baselines and naive multi-source fusion strategies on ProteinGym. We release the dataset and evaluation pipeline to support reproducible studies of protein mutation effects.

Diffusion large language models (dLLMs) have emerged as a promising alternative for text generation, distinguished by their native support for parallel decoding. In practice, block inference is crucial for avoiding order misalignment in global bidirectional decoding and improving output quality. However, the widely-used fixed, predefined block (naive) schedule is agnostic to semantic difficulty, making it a suboptimal strategy for both quality and efficiency: it can force premature commitments to uncertain positions while delaying easy positions near block boundaries. In this work, we analyze the limitations of naive block scheduling and disclose the importance of dynamically adapting the schedule to semantic difficulty for reliable and efficient inference. Motivated by this, we propose **Dynamic Sliding Block (DSB)**, a training-free block scheduling method that uses a sliding block with a dynamic size to overcome the rigidity of the naive block. To further improve efficiency, we introduce **DSB Cache**, a training-free KV-cache mechanism tailored to DSB. Extensive experiments across multiple models and benchmarks demonstrate that DSB, together with DSB Cache, consistently improves both generation quality and inference efficiency for dLLMs. Code is released at https://github.com/lizhuo-luo/DSB.

Solving large-scale Generalized Eigenvalue Problems (GEPs) is a fundamental yet computationally prohibitive task in science and engineering. As a promising direction, contour integral (CI) methods offer an efficient and parallelizable framework. However, their performance is critically dependent on the selection of \textit{integration contours}---improper selection without reliable prior knowledge of eigenvalue distribution can incur significant computational overhead and compromise numerical accuracy. To address this challenge, we propose **Deepcontour**, a novel hybrid framework that integrates a deep learning-based spectral predictor with Kernel Density Estimation (KDE) for principled contour design. Specifically, Deepcontour utilizes its specialized Eigen-Neural-Operator (ENO) to provide rapid spectral distribution priors, driving a KDE module to automatically construct the optimized integration contours, which guide the CI solver to efficiently find the desired eigenvalues. Deepcontour achieves up to a 5.63x speedup across diverse scientific datasets while maintaining strict numerical rigor. By merging the predictive power of deep learning with the numerical rigor of classical solvers, this work establishes an efficient and robust paradigm for solving large-scale GEPs.

Graph Neural Networks (GNNs) have achieved remarkable success in graph analysis due to the Message-Passing (MP) mechanism, yet they struggle with heterophilic graphs where connected nodes often have distinct labels or dissimilar attributes. Graph Contrastive Learning (GCL) serves as a promising approach to extract the information beyond neighboring nodes, effectively mitigating the limitations of the MP mechanism in handling heterophilic graphs. Nevertheless, GCL faces two critical challenges when applied to heterophilic graphs, i.e., the potential distribution shift from data augmentation and the loss of robustness caused by high-frequency signals. To address these problems, we propose a novel model, namely the Spectral Fusion Contrastive Learning with Topology-Adaptive Graph Augmentation (SFCLTA) for unsupervised graph representation learning. Our method dynamically adjusts graph structures via a heterophily-aware augmentation strategy, and constrains high-frequency distortions by spectral regularization. We utilize the confidence-weighted fusion to enhance the robustness. Additionally, we introduce a feature reconstruction task as a prerequisite to explicitly mitigate feature-level distribution shifts. Experiments on multiple real-world datasets demonstrate that the proposed SFCLTA consistently outperforms baseline models in multiple tasks. Our code is released on https://github.com/JonathanGXu/SFCLTA.

Foundation models are increasingly being deployed in contexts where understanding the uncertainty of their outputs is critical to ensuring responsible deployment. While Bayesian methods offer a principled approach to uncertainty quantification, their computational overhead renders their use impractical for training or inference at foundation model scale. State-of-the-art models achieve parameter counts in the trillions through carefully engineered sparsity including Mixture-of-Experts (MoE) layers. In this work, we demonstrate calibrated uncertainty at scale by introducing Variational Mixture-of-Experts Routing (VMoER), a structured Bayesian approach for modelling uncertainty in MoE layers. VMoER confines Bayesian inference to the expert-selection stage which is typically done by a deterministic routing network. We instantiate VMoER using two inference strategies: amortised variational inference over routing logits and inferring a temperature parameter for stochastic expert selection. Across tested foundation models, VMoER improves routing stability under noise by 38%, reduces calibration error by 94%, and increases out-of-distribution AUROC by 12%, while incurring less than 1% additional FLOPs. These results suggest VMoER offers a scalable path toward robust and uncertainty-aware foundation models.

Evidential Deep Learning (EDL) enables trustworthy multi-view classification, yet suffers from a critical vulnerability: the Scale Mismatch Problem. We theoretically demonstrate that existing evidential fusion rules erroneously equate logit magnitude with semantic confidence, rendering them susceptible to semantic hijacking by inflated but uninformative views. To resolve this, we propose Scale-Invariant Evidential Fusion (SAEF), a framework utilizing instance-wise standardization to strictly decouple confidence from scale. Instead of relying on magnitude dominance, SAEF aggregates views based on statistical consensus. Theoretically, SAEF guarantees invariance to global scaling and robustness to asymmetric dominance. Experiments on four diverse datasets confirm that SAEF outperforms state-of-the-art baselines in accuracy and robustness to semantic conflicts and noise, ensuring stability against severe scale perturbations.

Fairness in machine learning prediction has attracted growing attention in recent years. In this article, we propose a causal–inference–based framework for fair prediction, defined through path-specific counterfactual interventions. Instead of imposing fairness via constraints on predictive objectives or model parameters, our approach specifies fairness directly at the level of counterfactual prediction semantics. Given a learned causal graph, we construct a predictive distribution for the outcome $Y$ using a structural causal model and generate counterfactual predictions by selectively intervening on causal paths emanating from sensitive attributes. By allowing or blocking the propagation of sensitive information along designated paths, possibly involving multiple sensitive sources, our framework induces a hierarchy of interpretable fairness notions, generalizing standard path-specific causal semantics. Our empirical experiments demonstrate how different fairness levels can be instantiated and compared in practice.

While Large Vision-Language Models (LVLMs) achieves remarkable success, hallucinations remain a significant barrier to their reliable deployment. Recent studies primarily attribute these defects to cross-modal attention imbalances, with most solutions focusing on re-weighting visual tokens or suppressing language priors. Such approaches often overlook the spectral characteristics of the visual information flow and frequently rely on Contrastive Decoding (CD), which doubles the inference time. Instead of following conventional approaches, we identify two distinct hallucination patterns—Perceptual-Semantic Dissociation and Localized Fixation—and accordingly develop FLASH (Frequency-Localized Attention SHaping), a training-free and CD-free framework. FLASH utilizes a Spectral Vortex Score to detect visual heads within multi-head attention layers, applying adaptive spectral modulation to rectify the visual information flow during the decoding phase. Empirical results demonstrate that FLASH offers a superior balance between performance and efficiency compared to SOTA methods.

Vision-Language models (VLMs), such as CLIP, achieve powerful zero-shot classification. However, their predictions remain sensitive to spurious correlations, where contextual cues dominate over semantic content. Earlier solutions typically rely on fine-tuning or prompt engineering, which either undermine the advantages of pre-trained models or are prone to hallucination. In this work, we propose Density-Aware Translation (DAT) that refines image-text similarity scores using a local geometric density term derived from group reference sets. Our approach is motivated by the phenomenon that CLIP embeddings exhibit a modality gap and lie on an anisotropic shell in the feature space: common patterns cluster near the mean, while rare patterns are pushed outward. This geometry creates uneven alignment, where spurious correlations are amplified while semantically meaningful but rare cues are marginalised. To address this, we employ a relative measure to rescale similarities based on embedding density, suppressing overconfident scores in diffuse regions while preserving dense, semantically consistent matches. Experimental results on benchmark datasets demonstrate consistent improvements in worst-group and average accuracy, highlighting density-aware translation as a simple and effective calibration mechanism for reliable zero-shot classification using multimodal models.

Graph foundation models (GFMs), pretrained on massive graph data, have transformed graph machine learning by supporting general-purpose reasoning across diverse graph tasks and domains. Existing GFMs pretrained with fixed-hop subgraph sampling impose a fixed receptive field, causing scale mismatch on diverse tasks, which often require heterogeneous and unknown structural contexts beyond a fixed sampling scale. We propose **R-GFM**, a Riemannian Graph-of-Graphs (GoG) based foundation model, that treats *structural scale* as a first-class citizen in modeling. R-GFM constructs a multi-scale GoG over-sampled subgraphs at different hop distances and learns geometry-adaptive representations from Riemannian manifolds. Theoretical analysis shows that R-GFM reduces structural domain generalization error compared to fixed-scale GFMs. Experiments on various datasets demonstrate that R-GFM achieves state-of-the-art performance, with up to a **49\%** relative improvement on downstream tasks.

Reinforcement Learning with Verifiable Rewards (RLVR) has emerged as a central paradigm for scaling LLM reasoning, yet its optimization often suffers from training instability and suboptimal convergence. Through a systematic dissection of clipping-based GRPO-style objectives, we identify the rigid clipping decision induced by hard clipping as a key practical bottleneck in the studied RLVR setups. Specifically, our analysis suggests that informative signals can lie in the **near-boundary** region just beyond the clipping threshold, and are therefore discarded by the standard hard-clipping rule. Motivated by this diagnosis, we propose **Near-boundary Stochastic Rescue (NSR)**, a minimal, plug-and-play modification that stochastically retains these slightly out-of-bound tokens to recover lost signals. While NSR, via stochastic sampling, can be interpreted as inducing an implicit gradient decay in expectation, our ablations reveal that its stochastic, boundary-local rescue mechanism is consistently more effective than deterministic gradient decay. Validated by extensive experiments across model sizes from 7B to 30B and both dense and MoE architectures, as a plug-and-play solution, NSR substantially improves training stability and delivers consistent gains over strong baselines such as DAPO and GSPO. Our code is publicly available at https://github.com/qwenpilot/NSR.

Large language model (LLM) agents increasingly rely on external tools such as search engines to solve complex, multi-step problems, yet their rollouts are structurally heterogeneous: variations in tool-call number, placement, and outcomes induce distinct behaviors and reward distributions. As a result, policy gradient methods with a single global baseline suffer from *cross-stratum bias*, an "apples-to-oranges'' comparison that distorts credit assignment and impedes exploration. To address this issue, we propose *Stratified GRPO*. Its core component, *Stratified Advantage Normalization* (SAN), partitions trajectories into homogeneous strata based on structural properties and computes advantages locally within each stratum, ensuring comparisons only among true peers. We show that SAN eliminates cross-stratum bias, yields conditionally unbiased unit-variance estimates within strata, and preserves the global unbiasedness and unit-variance properties of standard normalization, resulting in a more reliable learning signal. To improve robustness in finite-sample regimes, we further linearly blend SAN with the global estimator. Experiments on factual QA and deep-research agent benchmarks demonstrate that Stratified GRPO consistently outperforms GRPO by up to 12.6 points, achieving higher training rewards, improved training stability, and more effective search policies. These results establish structure-aware advantage normalization as an effective correction for RL of search agents with structurally heterogeneous rollouts.

With the rapid progress of multi-agent large language model (LLM) reasoning, how to effectively aggregate answers from multiple LLMs has emerged as a fundamental challenge. Standard majority voting treats all answers equally, failing to consider latent heterogeneity and correlation across models. In this work, we design two new aggregation algorithms called Optimal Weight (OW) and Inverse Surprising Popularity (ISP), leveraging both first-order and second-order information. Our theoretical analysis shows these methods provably mitigate the inherent limitations of majority voting under mild assumptions, leading to more reliable collective decisions. We empirically validate our algorithms on synthetic datasets, popular LLM fine-tuning benchmarks such as UltraFeedback and MMLU, and a real-world healthcare setting ARMMAN. Our algorithms consistently outperform standard baselines, establishing a robust, training-free framework for effective multi-agent LLM aggregation.

We study the posterior contraction rate of Bayesian Physics-Informed Neural Networks (PINNs) for solving a general class of elliptic partial differential equations (PDEs). We focus on learning of the elliptic equation with a non-homogeneous Dirichlet boundary condition from independent and noisy measurements collected both inside the domain and on the boundary. Assuming that the PDE admits a strong solution in a Hölder space and using with a suitably constructed prior on the neural network weights, we prove that the posterior distribution concentrates around the exact solution at a near-minimax rate. Furthermore, the chosen prior is *rate-adaptive*: the posterior contracts at an (almost) optimal rate without prior knowledge of the smoothness level of the exact solution. Our results provide statistical guarantees for uncertainty quantification of PDEs via Bayesian PINNs.

Multi-agent systems (MAS) are increasingly capable of tackling complex real-world tasks, yet their reliance on inter-agent coordination, tool use, and long-horizon reasoning makes error recognition particularly challenging. Minor errors can propagate across agents, escalating into task failures while producing long, intertwined execution trajectories that impose significant costs for both human developers and automated systems to debug and analyze. Our key insight is that, despite surface differences in failure trajectories (e.g., logs), MAS errors often recur with similar structural patterns. This paper presents CORRECT, the first lightweight, training-free framework that leverages an online cache of distilled error schemata to recognize and transfer knowledge of failure structures across new requests. This cache-based reuse allows LLMs to perform targeted error localization at inference time, avoiding the need for expensive retraining while adapting to dynamic MAS deployments in subseconds. To support rigorous study in this domain, we also introduce CORRECT-Error, a large-scale dataset of over 2,000 annotated trajectories collected through a novel error-injection pipeline guided by real-world distributions, and further validated through human evaluation to ensure alignment with natural failure patterns. Experiments across seven diverse MAS applications show that CORRECT improves step-level error localization up to 19.8% over existing advances while at near-zero overhead, substantially narrowing the gap between automated and human-level error recognition.

Deploying GRPO on Flow Matching models has proven effective for text-to-image generation. However, existing paradigms typically propagate an outcome-based reward to all preceding denoising steps without distinguishing the local effect of each step. Moreover, current group-wise ranking mainly compares trajectories at matched timesteps and ignores within-trajectory dependencies, where certain early denoising actions can affect later states via delayed, implicit interactions. We propose TurningPoint-GRPO (TP-GRPO), a GRPO framework that alleviates step-wise reward sparsity and explicitly models long-term effects within the denoising trajectory. TP-GRPO makes two key innovations: (i) it replaces outcome-based rewards with step-level incremental rewards, providing a dense, step-aware learning signal that better isolates each denoising action’s ``pure" effect, and (ii) it identifies turning points—steps that flip the local reward trend and make subsequent reward evolution consistent with the overall trajectory trend—and assigns these actions an aggregated long-term reward to capture their delayed impact. Turning points are detected solely via sign changes in incremental rewards, making TP-GRPO efficient and hyperparameter-free. Extensive experiments also demonstrate that TP-GRPO exploits reward signals more effectively and consistently improves generation.

Machine Learning Interatomic Potentials (MLIPs) are becoming a central tool in simulation-based chemistry. However, like most deep learning models, MLIPs struggle to make accurate predictions on out-of-distribution data or when trained in a data-scarce regime, both common scenarios in simulation-based chemistry. Moreover, MLIPs do not provide uncertainty estimates by construction, which are fundamental to guide active learning pipelines and to ensure the accuracy of simulation results compared to quantum calculations. To address this shortcoming, we propose BLIPs: Bayesian Learned Interatomic Potentials. BLIP is a scalable, architecture-agnostic variational Bayesian framework for training or fine-tuning MLIPs, built on an adaptive version of Variational Dropout. BLIP delivers well-calibrated uncertainty estimates and minimal computational overhead for energy and forces prediction at inference time, while integrating seamlessly with (equivariant) message-passing architectures. Empirical results on simulation-based computational chemistry tasks demonstrate improved predictive accuracy with respect to standard MLIPs, and trustworthy uncertainty estimates, especially in data-scarse or heavy out-of-distribution regimes. Moreover, fine-tuning pretrained MLIPs with BLIP yields consistent performance gains and calibrated uncertainties.

Tool-augmented language model agents have shown great potential in solving complex real-world tasks, but a key challenge remains balancing planning flexibility with the reliability required for production deployment. Existing approaches either execute tools sequentially without parallelism or generate unconstrained code, hindering optimization and verification. Additionally, agents that learn from experience often suffer from skill library pollution, where unverified abstractions degrade performance over time. We propose EvoC2F, a framework that redefines tool orchestration through program compilation and verified continuous learning. By constraining plan generation to a well-defined intermediate representation with explicit semantic annotations, EvoC2F enables provably correct optimizations, parallelism, and fault tolerance, while ensuring soundness guarantees. Our verification-gated code-to-function evolution process ensures that learned skills undergo rigorous testing before library admission. Experiments across diverse benchmarks demonstrate that EvoC2F outperforms existing methods, reducing latency and establishing a robust foundation for building reliable, evolving autonomous agents.