ICML 2026 论文列表

Current chemical large language models (LLMs) predominantly rely on explicit Chain-of-Thought (CoT) to solve complex reasoning problems. However, forcing nonverbal tacit chemical logic into discrete natural language imposes a fundamental ``modality mismatch,'' creating an artificial bottleneck for reasoning. We introduce LatentChem, a reasoning interface that decouples chemical logic from linguistic generation, enabling the model to process information via continuous thought vectors and dynamic perception. Our investigation reveals a pivotal emergent behavior: spontaneous internalization, defined here as self-selected under outcome-only optimization. When optimized for task success, the model abandons verbose textual derivations in favor of implicit latent computation, suggesting that it identifies the continuous manifold as a more native substrate for chemical logic. This paradigm shift also proves to be a superior computational strategy: LatentChem achieves a 59.88\% non-tie win rate against the strong CoT baseline on the rigorous ChemCoTBench, while delivering a broad 10.84$\times$ average reduction in reasoning step overhead (5.96$\times$ wall-clock speedup) across all evaluated benchmarks. Our results provide empirical evidence that chemical reasoning is more naturally and effectively realized as continuous latent dynamics rather than discretized linguistic trajectories.

Goal-Conditioned Reinforcement Learning aims to design agents that can reach specified goals, notably from previously collected trajectories in the offline setting. In this context, graph-based approaches have been proposed to mitigate compounding value-estimation errors in long-horizon navigation tasks. However, existing approaches typically rely on dense keypoint coverage of the dataset support, resulting in computationally expensive planning. Moreover, they lack explicit mechanisms to adapt to topological changes (e.g., new obstacles), hindering deployment in live applications such as video game environments. To address these two shortcomings, we introduce Adaptive Quasimetric Mapping (AQM), an offline framework leveraging a “time-to-reach” quasimetric learned from the available data. Crucially, it builds a sparse cover of the dataset support, as a greedy approximation to a dominating set problem. At test-time, the resulting graph is carefully pruned by comparing the observed edge traversal time against a time-to-reach budget derived from the quasimetric, thus enabling zero-shot replanning. Empirically, we evaluate AQM on navigation tasks ranging from a classical to a video-game-like benchmark evaluating adaptation across tasks. We show that AQM achieves competitive performance while requiring up to 100× fewer keypoints than prior approaches, hence demonstrating the relevance of topological abstraction for goal-conditioned navigation.

Diffusion-based text-to-image (T2I) models have demonstrated remarkable advancements in generating high-quality images. However, while real-world applications like product packaging and logo design necessitate synthesis within irregular geometries, existing methods struggle to handle such constraints. Therefore, generating complete pictures that conform to arbitrary-shaped canvas constraints while maintaining semantic integrity remains a significant challenge. To address this, we introduce AnyCanvas, a training-free framework that leverages a Mask-to-Potential Field paradigm to convert binary masks into a differentiable potential field, which guides content to naturally converge within target regions. Extensive experiments demonstrate that AnyCanvas achieves 4.23\% higher spatial adherence to user-specified constraints while maintaining 99.45\% of the semantic fidelity measured by CLIP score, leading to a superior harmonic mean of spatial and semantic metrics. AnyCanvas also exhibits robust generalizability across different model backbones and versatile spatial control objectives.

Current time series foundation model (TSFM) training corpora largely omit data with certain complexities like irregular temporal sampling. Astronomical time series of stellar fluxes (``light curves'') are available in immense quantities and exhibit irregular sampling, multiple variates, and heteroskedasticity. We introduce $\texttt{StarEmbed}$, the first public benchmark for light curves comprised of real observations of $\sim$40,000 stars across seven classes and evaluations in clustering, classification, and out-of-distribution (OOD) source detection. We benchmark TSFMs with differing architecture and training strategies as well as domain-specific transformers. Our results demonstrate that the $\texttt{Chronos}$ family, despite being pre-trained on regularly sampled non-astronomical data, yields state-of-the-art (SOTA) performance in light curve clustering and OOD detection. While no TSFM strictly surpasses the classification performance of the long-established domain baseline, they do demonstrate excellent generalization abilities. $\texttt{StarEmbed}$ marks a step toward universal light curve embeddings and improved TSFM performance on challenging data.

Long-form video understanding remains a formidable challenge due to the complexity of modeling long-range temporal dependencies and multi-event narratives. Existing methods often rely on static reasoning or external Visual-Language Models (VLMs), resulting in high computational complexity and sub-optimal performance. In this paper, we propose Video-MTR, a reinforced multi-turn reasoning framework that operates solely through data-efficient, pure RL post-training. Video-MTR reformulates video understanding as a dynamic decision-making process, where the agent iteratively selects key segments conditioned on the evolving context of previously processed frames and the query. To ensure effective intermediate reasoning and training stability, we introduce a novel gated bi-level reward system, which synergizes trajectory-level rewards (answer correctness) with turn-level rewards (frame-query relevance). This mechanism eliminates the need for data-intensive supervised fine-tuning, thereby substantially reducing reliance on large-scale datasets. Remarkably, Video-MTR achieves competitive or superior performance using only $\sim$8K training samples, compared to existing approaches that require 257K to 4.4M examples. Extensive experiments on benchmarks including VideoMME, MLVU, LongVideoBench, LVBench, and EgoSchema demonstrate that Video-MTR surpasses state-of-the-art methods in both accuracy and efficiency. Code is available at https://github.com/Xyuan13/Video-MTR.

We propose and study distributionally robust Markov games (DR‑MGs) with the average‑reward criterion as a crucial framework for multi-agent decision-making under model mismatches and over extended horizons. Under a standard irreducible assumption, we first derive a correspondence between the optimal policies and the solutions of the robust Bellman equation, based on which we further show the existence of a stationary Nash Equilibrium (NE) of the game. We further study DR-MGs under a more general weakly communicating setting. We construct a set-valued map based on the constant-gain optimal robust Bellman operator and show that its value is a subset of the best-response policies. We further prove that this map admits a fixed point, which implies the existence of NE. We then design two algorithms, Robust Nash‑Iteration and robust TD Descent, with provably convergent guarantees. Finally, we show that the NE under average‑reward can be approximated by the ones for the discounted DR-MGs as the discount factor approaches one. Our studies provide a comprehensive theoretical and algorithmic foundation for decision-making in complex, uncertain, and long-running multi-player environments.

Existing auto-bidding algorithms in digital advertising often treat the value of an ad opportunity as the revenue obtained when an ad is shown and/or clicked, and bid accordingly. This can lead to wasteful spending because the true value is the marginal gain from paid exposure: even without winning a sponsored slot, an advertiser may still earn revenue via an organic search result (e.g., on Google or Amazon). Motivated by recent work, we model ad value as a treatment effect—the outcome difference between winning and losing the auction—and study online learning for bidding in second-price (Vickrey) auctions under this causal perspective. We develop algorithms that attain rate-optimal regret under several feedback models. A key ingredient exploits the information revealed by the second-price payment rule, which strictly improves regret relative to analogous learning problems in first-price auctions.

Incremental Learning (IL) for Open-ended Image-to-Text Generation (OpenITG) enables models to continuously generate accurate, contextually relevant text for new images while preserving previously acquired knowledge. Unlike prior studies, this paper addresses a more practical scenario in which the predominant category of visual data shifts over time as environments evolve. In this context, we introduce a new notion of continual alignment, which incrementally adapts the alignment module within pre-trained VLMs to preserve high-quality cross-modal representations. Based on this idea, we propose **E**fficient **C**ontinual **A**lignment (ECA), a novel exemplar-free IL approach for OpenITG. The key challenge is enabling the model to acquire new, task-specific features while minimizing interference with the established alignment without accessing raw data from previous tasks. To address this, ECA employs three core mechanisms: a **M**ixture **o**f **Q**uery (MoQ) module that adapts task-specific query tokens, a **F**ish**e**r **D**ynamic **Ex**pansion (FeDEx) that dynamically expands model structure based on a Fisher Information Matrix (FIM)-based metric, and an embedding dictionary with **D**ictionary **R**eplay (DR) to retain past knowledge. To evaluate ECA's performance, we construct four new IL OpenITG benchmarks that better reflect real-world scenarios. Experimental results demonstrate that ECA significantly mitigates catastrophic forgetting and improves IL performance compared to baseline methods. Code and benchmarks are available at https://github.com/Snowball0823/ECA.

We introduce UCS-Bench, a dataset spanning 170+ hours of egocentric visual observations with 8.1K+ timestamped questions for diagnosing User-Centric Continual Spatial intelligence in egocentric video streams. UCS-Bench targets a new problem that emphasizes dynamic spatial reasoning, long-term memory, and their alignment with users' real-time locations. We propose DirectMe, a framework that incrementally constructs and maintains a structured spatial memory from streaming egocentric observations. DirectMe enables robust tracking and recall of object locations, all relative to the user's movement over time. By tightly coupling visual perception with memory updates and spatial reasoning, our approach supports long-horizon queries that require recalling interactions, resolving viewpoint-induced ambiguities, and adapting to dynamic scenes. Our experiments show that DirectMe significantly improves the spatial reasoning of leading multimodal LLMs; it also surpasses many spatially aware and long-form streaming video models. We hope our benchmark and solution will advance spatial intelligence research for egocentric AI assistants. Data and code are available at https://github.com/cocowy1/UCS-Bench.

Modern neural networks have shown promise for solving partial differential equations over surfaces, often by discretizing the surface as a mesh and learning with a mesh-aware graph neural network. However, graph neural networks suffer from oversmoothing, where a node's features become increasingly similar to those of its neighbors. Unitary graph convolutions, which are mathematically constrained to preserve smoothness, have been proposed to address this issue. Despite this, in many physical systems, such as diffusion processes, smoothness naturally increases and unitarity may be overconstraining. In this paper, we systematically study the smoothing effects of different GNNs for dynamics modeling and prove that unitary convolutions hurt performance for such tasks. We propose relaxed unitary convolutions that balance smoothness preservation with the natural smoothing required for physical systems. We also generalize unitary and relaxed unitary convolutions from graphs to meshes. In experiments on PDEs such as the heat and wave equations over complex meshes and on weather forecasting, we find that our method outperforms several strong baselines, including mesh-aware transformers and equivariant neural networks. Our code is available at github.com/EdwardBerman/rayleigh_analysis

LiDAR-based 3D object detectors are fundamental to autonomous driving, where missed detections pose severe safety risks. While adversarial attacks are crucial for evaluating the robustness of these detectors, existing point-level perturbation methods rarely cause complete object disappearance and prove difficult to implement in physical environments. We introduce OBJVanish, a prompt-driven text-to-3D adversarial generation framework that enables physically realizable attacks by generating 3D object models that are effectively invisible to LiDAR-based 3D object detectors. We first conduct a systematic empirical study of detection vulnerability in LiDAR-based 3D object detectors, revealing multi-object compositions as the dominant factor. Based on this analysis, the proposed framework iteratively refines text prompts—optimizing verbs, objects, and poses—to generate LiDAR-invisible pedestrian instances as representative vulnerable road users under physical constraints. To ensure realizability, the framework operates over a curated pool of representative real-world 3D object models and restricts generation to their valid combinations. Extensive experiments show that OBJVanish consistently evades six state-of-the-art (SOTA) LiDAR-based 3D object detectors in both simulation and real-world physical settings, exposing critical vulnerabilities in safety-critical detection systems.

Low-rank adaptation (LoRA) is one of the most widely used parameter-efficient fine-tuning (PEFT) methods for adapting pre-trained large language models (LLMs) to downstream tasks. Although LoRA significantly reduces the number of trainable parameters and lowers fine-tuning costs, its performance is often limited by the inherent low-rank assumption. In this paper, we revisit the notion of rank for LoRA update matrices and show that the standard matrix rank fails to capture duplicated directions and redundancy in the update subspace. Motivated by this analysis, we argue that the Kruskal rank offers a more informative criterion for characterizing update diversity. We therefore propose Low Kruskal Rank Adaptation (LoKRA), a new PEFT algorithm with provable theoretical guarantees that mitigates the limitations of LoRA. We further introduce LoKRA$^+$, an enhanced variant that provides a tighter theoretical lower bound on the Kruskal rank and yields stronger empirical performance. Experiments on multiple LLMs show that our approach consistently outperforms LoRA and other baselines, establishing state-of-the-art performance across a range of benchmarks. The code can be viewed at https://github.com/AMD-AGI/LoKRA.

Graph neural networks (GNNs) excel at aggregating neighbor information for classification, yet their performance is hindered by graph structural entanglement, where spurious correlations from semantically irrelevant neighbors contaminate node embeddings. This challenge is most acute for nodes near class boundaries in the embedding space, where amplified structural noise blurs decision boundaries and destabilizes predictions. Existing robust GNN methods largely treat all nodes uniformly, ignoring boundary vulnerabilities. In this paper, to improve classification performance, we tackle graph structural disentanglement by identifying boundary-region entanglement as the primary bottleneck and propose Boundary Embedding Shaping (BES), an adaptive contrastive learning GNN plug-in module that selectively suppresses spurious structural noise at decision boundaries with minimal model parameter perturbation. Extensive experiments demonstrate that BES consistently improves boundary discrimination and outperforms existing leading methods. Notably, BES boosts GCN performance by an average of 3.3% in node classification (up to 5.0% on WikiCS) and achieves superior accuracy in link prediction.

Language models struggle to generalize beyond pretraining context lengths, limiting long-horizon reasoning and retrieval. Continued pretraining on long-context data can help but is expensive due to the quadratic scaling of Attention. We observe that most tokens do not require (Global) Attention over the entire sequence and can rely on local context. Based on this, we propose L2A (Learning To Attend), a layer that enables conditional (token-wise) long-range memory access by deciding when to invoke global attention. We evaluate L2A on Qwen 2.5 and Qwen 3 models, extending their effective context length from 32K to 128K tokens. L2A matches the performance of standard long-context training to within 3% while skipping Global Attention for $\sim$80% of tokens, outperforming prior baselines. We also design custom Triton kernels to efficiently implement this token-wise conditional Attention on GPUs, achieving up to $\sim$2$\times$ improvements in training throughput and time-to-first-token over FlashAttention. Moreover, L2A enables post-training pruning of highly sparse Global Attention layers, reducing KV cache memory by up to 50% with negligible performance loss.

Recently, machine learning Hamiltonian (MLH) models have gained traction as fast approximations of electronic structures such as orbitals and electron densities, while also enabling direct evaluation of energies and forces from their predictions. However, despite their physical grounding, existing Hamiltonian models are evaluated mainly by reconstruction metrics, leaving it unclear how well they perform as energy–force predictors. We address this gap with a benchmark that computes energies and forces directly from predicted Hamiltonians. Within this framework, we propose QHFlow2, a state-of-the-art Hamiltonian model with an SO(2)-equivariant backbone and a two-stage edge update. QHFlow2 achieves $40\%$ lower Hamiltonian error than the previous best model with fewer parameters. Under direct evaluation on MD17/rMD17, it is the first Hamiltonian model to reach NequIP-level force accuracy while achieving up to $20\times$ lower energy MAE. On QH9, QHFlow2 reduces energy error by up to $20\times$ compared to MACE. Finally, we demonstrate that QHFlow2 exhibits consistent scaling behavior with respect to model capacity and data, and that improvements in Hamiltonian accuracy effectively translate into more accurate energy and force computations.

Large language models have achieved impressive performance across diverse tasks. However, their tendency to produce overconfident and factually incorrect outputs, known as hallucinations, poses risks in real world applications. Conformal prediction provides finite-sample, distribution-free coverage guarantees, but standard conformal prediction breaks down under domain shift, often leading to under-coverage and unreliable prediction sets. We propose a new framework called Domain-Shift-Aware Conformal Prediction (DS-CP). Our framework adapts conformal prediction to large language models under domain shift, by systematically reweighting calibration samples based on their proximity to the test prompt, thereby preserving validity while enhancing adaptivity. Our theoretical analysis and experiments on the MMLU benchmark demonstrate that the proposed method delivers more reliable coverage than standard conformal prediction, especially under substantial distribution shifts, while maintaining efficiency. This provides a practical step toward trustworthy uncertainty quantification for large language models in real-world deployment.

Eliciting information to reduce uncertainty about latent group-level properties is a central problem in collective assessment, preference modeling, and opinion aggregation, and is especially important in survey-based studies. While natural language interactions provide a flexible interface, existing methods typically rely on fixed questionnaires and static respondent sets, and do not adapt to partial or missing responses across rounds. To address this gap, we study adaptive information elicitation through multi-turn interactions between a large language model and a group of individuals, where both queries and respondents are adaptively selected to infer latent group properties. We propose a theoretically grounded framework that, at each round, jointly selects a query and a subset of respondents based on previously observed responses to efficiently reduce uncertainty about a target latent quantity (e.g., group-level political inclination). Motivated by practical survey constraints, such as limited questions and costly participation, our strategy maximizes information gain under a fixed budget. To handle missing and incomplete responses, we combine graph neural networks for aggregating/imputing partial group information with an information-theoretic criterion that guides per-round selection. Across three real-world opinion datasets, we achieve consistent improvements in population-level response prediction under constrained budgets, including over a 12% relative gain on CES at a 10% respondent budget.

A natural recipe for intelligent robotic decision-making is initializing from pretrained generative control policies, which have summarized offline experience, and adapting them to self-collected online experience. We present DF-ExpEnse, an exploration technique that improves the quality of online experience collection, thus increasing finetuning sample-efficiency. DF-ExpEnse leverages the multimodal modeling capabilities of the generative control policy to create an expressive and tractably evaluatable candidate set. It then utilizes an ensemble of critics to identify the action that best balances quality with high exploration interest. In fleet settings, DF-ExpEnse further enables cross-agent communication to facilitate collaborative exploration as a group. DF-ExpEnse can be seamlessly integrated with existing strategies that finetune pretrained generative control policies via reinforcement learning. We experimentally validate consistent sample-efficiency benefits through DF-ExpEnse across a variety of manipulation and locomotion tasks, compared to default finetuning and alternative action selection schemes. Project can be found at [df-expense.github.io](https://df-expense.github.io).

Training instability in modern deep learning systems is frequently triggered by rare but extreme gradient-norm spikes, which can induce oversized parameter updates, corrupt optimizer state, and lead to slow recovery or divergence. Widely used safeguards such as gradient clipping mitigate these failures but require threshold tuning and indiscriminately truncate large updates. We propose **GradientStabilizer**, a lightweight, drop-in gradient transform that *preserves the instantaneous gradient direction* while replacing the update magnitude with a statistically stabilized estimate derived from running gradient-norm statistics. We prove that the resulting stabilized magnitude is uniformly bounded on spike steps, independent of the spike size, and show how this boundedness controls optimizer state evolution in adaptive methods. Across LLM pre-training (FP16), quantization-aware pre-training (FP4), ImageNet classification, reinforcement learning, and time-series forecasting, **GradientStabilizer** consistently improves training stability, widens stable learning-rate regions, and reduces divergence relative to clipping-based baselines, even substantially reducing Adam’s sensitivity to weight-decay strength.