ICML 2026 Papers

A fundamental bottleneck in human-AI collaboration is the ``intention expression gap", the difficulty for humans to effectively convey complex, high-dimensional thoughts to AI. This challenge often traps users in inefficient trial-and-error loops and is exacerbated by the diverse expertise levels of users. We reframe this problem from passive instruction following to a Socratic collaboration paradigm, proposing an agent that actively probes for information to resolve its uncertainty about user intent. We name the proposed agent Nous, trained to acquire proficiency in this inquiry policy. The core mechanism of Nous is a training framework grounded in the first principles of information theory. Within this framework, we define the information gain from dialogue as an intrinsic reward signal, which is fundamentally equivalent to the reduction of Shannon entropy over a structured task space. This reward design enables us to avoid reliance on costly human preference annotations or external reward models. To validate our framework, we develop an automated simulation pipeline to generate a large-scale, preference-based dataset for the challenging task of scientific diagram generation. Comprehensive experiments, including ablations, subjective and objective evaluations, and tests across user expertise levels, demonstrate the effectiveness of our proposed framework. Nous achieves leading efficiency and output quality, while remaining robust to varying user expertise. Our research provides a systematic methodology and a new perspective for addressing ambiguous intentions in complex human-machine collaboration.

Despite their remarkable general capabilities, Large Language Models (LLMs) struggle with the precise grounding required for embodied task planning. To bridge this gap, neuro-symbolic approaches have emerged, leveraging action languages like BC+ for their formal expressiveness and reasoning flexibility. However, prior methods that naively couple LLMs with BC+ typically depend on one-shot program generation, which is brittle in dynamic environments and prone to sequential omission and causal inconsistency. To address these limitations, we propose DecoVer, a Decompose-and-Verify neuro-symbolic framework that systematically adapts BC+ to embodied task planning. Specifically, DecoVer employs a cascading decomposition strategy to partition complex knowledge into hierarchical subspaces and integrates a dual verification mechanism for syntactic and executable correctness. Extensive experiments demonstrate that DecoVer consistently outperforms LLM-based baselines across the majority of evaluation metrics, achieving a 12.9% success rate gain over the highly capable Gemini-3-Pro-Preview and a 60.9% improvement over GPT-5.1 on logically complex test cases.

Autoregressive video diffusion models enable streaming generation, opening the door to long-form synthesis, video world models, and interactive neural game engines. However, their core attention layers become a major bottleneck at inference time: as generation progresses, the KV cache grows, causing both increasing latency and escalating GPU memory, which in turn restricts usable temporal context and harms long-range consistency. In this work, we study redundancy in autoregressive video diffusion and identify three persistent sources: near-duplicate cached keys across frames, slowly evolving (largely semantic) queries/keys that make many attention computations redundant, and cross-attention over long prompts where only a small subset of tokens matters per frame. Building on these observations, we propose a unified, training-free attention framework (FAST-AR) for FAST-AutoRegressive diffusion, consisting of three components: TempCache compresses the KV cache via temporal correspondence to bound cache growth; AnnCA accelerates cross-attention by selecting frame-relevant prompt tokens using fast approximate nearest neighbor (ANN) matching; and AnnSA sparsifies self-attention by restricting each query to semantically matched keys, also using a lightweight ANN. Together, these modules reduce attention, compute, and memory and are compatible with existing autoregressive diffusion backbones and world models. Experiments demonstrate up to x5--x10 end-to-end speedups while preserving near-identical visual quality and, crucially, maintaining stable throughput and nearly constant peak GPU memory usage over long rollouts, where prior methods progressively slow down and suffer from increasing memory usage.

Spatial transcriptomics offers spatially resolved gene expression profiling within tissue sections, but its cost and limited throughput hinder large-scale deployment. To extend this capability to routine practice, recent computational methods aim to infer spatial gene expression directly from ubiquitous hematoxylin and eosin-stained histology slides. However, most existing models assume Cartesian or geometry-agnostic locality, despite the hexagonal sampling of widely used spot-array platforms, and point-wise regression objectives often yield over-smoothed gene expression profiles, obscuring gene-specific spatial heterogeneity. To address these, we propose HEXST, a geometry-aligned Transformer for spatial gene expression prediction from histology. HEXST operates directly on hexagonal spot coordinates to enable efficient local-to-global contextual modeling via a tailored shifted-window attention mechanism and hexagonal rotary positional encoding. To enhance gene-wise spatial contrast, HEXST complements point-wise regression with a contrast-sensitive differential objective and transcriptomic priors from a pretrained single-cell foundation model during training. Across seven spatial transcriptomics datasets, HEXST consistently outperforms state-of-the-art models, providing accurate and robust spatial gene expression predictions while preserving gene-wise contrast and spatial heterogeneity.

Unified multimodal models seek a shared visual token space that supports both multimodal understanding and image generation. Discrete methods unify the interface via a shared codebook, whereas continuous pipelines often rely on two disparate representations—semantic features (e.g., ViT) for understanding and low-level latents (e.g., VAE) for synthesis—resulting in mismatched latent spaces. We propose Twins, a unified continuous token space formed by channel-wise concatenating ViT and VAE features on the same token grid, so the sequence length is unchanged and attention cost does not increase. However, jointly modeling Twins in a Diffusion Transformer exposes a severe \textit{optimization imbalance}: the model fits the ViT component well but struggles to match the VAE latent distribution. We trace this imbalance to three sources of heterogeneity: frequency bias, intrinsic dimensionality, and condition-aligned vs condition-independent uncertainty. To address it, we adapt a focal regression objective for flow matching that upweights large-error VAE dimensions, better balancing optimization across the ViT and VAE components. On ImageNet, this yields up to $10.57$ gFID gain over naive MSE loss without classifier-free guidance. Twins also performs competitively on multimodal understanding benchmarks and improves reconstruction fidelity, narrowing the gap between understanding- and generation-oriented representations.

Learning robust navigation policies remains a core challenge in robotics. Offline imitation learning suffers from distribution shift and compounding errors at rollout, while reinforcement learning requires reward engineering and learns inefficiently. In this paper, we propose NavOL, an online imitation learning paradigm that interacts with a simulator and updates itself using expert demonstrations gathered online. Built upon a pretrained navigation diffusion policy that maps local observations to future waypoints, NavOL trains in a rollout–update loop: during rollout, the policy acts in the simulator and queries a global planner which has privileged access to the global environment for the optimal path segment as ground truth trajectory labels; during update, the policy is trained on the online collected observation–trajectory pairs. This online imitation loop removes the need for reward design, improves learning efficiency, and mitigates distribution shift by training on the policy’s own explored rollouts. Built on IsaacLab with fast, high-fidelity parallel rendering and domain randomization of camera pose and start-goal pairs, our system scales across 50 scenes on 8 RTX 4090 GPUs, collecting over 2,000 new trajectories per hour, each averaging more than 400 steps. We also introduce an indoor visual navigation benchmark with predefined start and goal positions for zero-shot generalization. Extensive evaluations on simulation benchmarks, including the NavDP benchmark and our proposed benchmark, as well as carefully designed real-world experiments, demonstrate the effectiveness of NavOL, showing consistent performance gains in online imitation learning.

Growing renewable penetration introduces substantial uncertainty into power system operations, necessitating frequent adaptation of dispatch objectives and constraints and challenging expertise-intensive, near-real-time modeling workflows. Large Language Models (LLMs) provide a promising avenue for automating this process by translating natural-language (NL) operational requirements into executable optimization models via semantic reasoning and code synthesis. Yet existing LLM datasets and benchmarks for optimization modeling primarily target coarse-grained cross-domain generalization, offering limited, rigorous evaluation in power-system settings, particularly for Optimal Power Flow (OPF). We therefore introduce \textbf{ProOPF-D} and \textbf{ProOPF-B}, a dataset and benchmark for professional-grade OPF modeling: ProOPF-D contains 12K instances pairing NL requests with parameter adjustments and structural extensions to a canonical OPF, together with executable implementations; ProOPF-B provides 121 expert-annotated test cases with ground-truth code, enabling end-to-end evaluation under both concrete and abstract OPF modeling regimes. Our code, dataset, and benchmark are publicly available at \href{https://github.com/shenchao188/ProOPF-Benchamrk-Dataset}{this GitHub repository}.

In the era of transformer models, masked self-supervised learning (SSL) has become a foundational training paradigm. A defining feature of masked SSL is that training aggregates predictions across many masking patterns, giving rise to a joint, matrix-valued predictor rather than a single vector-valued estimator. This object encodes how coordinates condition on one another and poses new analytical challenges. We develop a precise high-dimensional analysis of masked modeling objectives in the proportional regime where the number of samples scales with the ambient dimension. Our results provide explicit expressions for the generalization error and characterize the spectral structure of the learned predictor, revealing how masked modeling extracts structure from data. For spiked covariance models, we show that the joint predictor undergoes a Baik–Ben Arous–Péché (BBP)-type phase transition, identifying when masked SSL begins to recover latent signals. Finally, we identify structured regimes in which masked self-supervised learning provably outperforms PCA, highlighting potential advantages of SSL objectives over classical unsupervised methods.

Masked Diffusion Language Models have recently emerged as a powerful generative paradigm, yet their generalization properties remain understudied compared to their auto-regressive counterparts. In this work, we investigate these properties within the setting of the $k$-parity problem (computing the XOR sum of $k$ relevant bits), where neural networks typically exhibit grokking—a prolonged plateau of chance-level performance followed by sudden generalization. We theoretically decompose the Masked Diffusion (MD) objective into a Signal regime which drives feature learning, and a Noise regime which serves as an implicit regularizer. By training nanoGPT using MD objective on the $k$-parity problem, we demonstrate that MD objective fundamentally alters the learning landscape, enabling rapid and simultaneous generalization without experiencing grokking. Furthermore, we leverage our theoretical insights to optimize the distribution of the mask probability in the MD objective. Our method significantly improves perplexity for 50M-parameter models and achieves superior results across both pre-training from scratch and supervised fine-tuning. Specifically, we observe performance gains peaking at $8.8$% and $5.8$%, respectively, on 8B-parameter models, confirming the scalability and effectiveness of our framework in large-scale masked diffusion language model regimes.

Transformers can acquire Chain-of-Thought (CoT) capabilities to solve reasoning tasks via fine-tuning. Reinforcement learning (RL) and supervised fine-tuning (SFT) are two primary approaches to this end. In this work, we examine RL with verifiable process rewards and SFT for learning $k$-sparse Boolean functions with a one-layer transformer through intermediate reasoning steps akin to CoT. In particular, we consider Boolean functions that can be recursively decomposed into fixed 2-sparse Boolean functions. We first analyze the learning dynamics of RL fine-tuning with verifiable process rewards and SFT in a unified way, allowing us to identify sufficient conditions under which the transformer provably learns these functions. We then verify that these conditions hold for three basic examples, including $k$-PARITY, $k$-AND, and $k$-OR, thus demonstrating their learnability via both RL and SFT. Notably, we reveal that RL and SFT exhibit distinct learning behaviors: RL learns the whole CoT chain simultaneously, whereas SFT learns the CoT step-by-step. Overall, our findings provide insights on the mechanisms underlying RL and SFT and how they differ in triggering the CoT capabilities of transformers, and suggest that the comparison between RL and SFT may need to consider the reward design and the use of teacher forcing.

Current multimodal benchmarks often conflate reasoning with domain knowledge, making it difficult to isolate and evaluate reasoning abilities in non-expert settings. To address this, we introduce VisualPuzzles, a benchmark that targets visual reasoning while deliberately minimizing reliance on specialized knowledge. VisualPuzzles consists of diverse puzzles spanning 5 categories: algorithmic, analogical, deductive, inductive, and spatial reasoning. One major source of our questions is manually translated logical reasoning questions from the Chinese Civil Service Examination. Experiments show that VisualPuzzles requires significantly less intensive domain-specific knowledge and more complex reasoning compared to benchmarks like MMMU, enabling us to better evaluate genuine multimodal reasoning. Evaluations show that state-of-the-art multimodal large language models consistently lag behind human performance on VisualPuzzles, and that strong performance on knowledge-intensive benchmarks does not necessarily translate to success on reasoning-focused, knowledge-light tasks. Additionally, reasoning enhancements such as scaling up inference compute (with "thinking" modes) yield inconsistent gains across models and task types, and we observe no clear correlation between model size and performance. We also found that models exhibit different reasoning and answering patterns on VisualPuzzles compared to benchmarks with heavier emphasis on knowledge. VisualPuzzles offers a clearer lens through which to evaluate reasoning capabilities beyond factual recall and domain knowledge.

Streaming video understanding (SVU) must answer queries that arrive asynchronously while visual tokens stream continuously under strict GPU-memory and query-time latency budgets. A key challenge is delayed query: decisive cues may appear briefly, yet many subsequent updates occur before the query arrives, increasing the risk that those cues are evicted or diluted under bounded memory. We propose ProtoKV, a constant-footprint SVU memory that represents far history as a fixed-capacity summary state rather than retaining token instances. ProtoKV keeps an exact near-window KV cache and aggregates older content into a semantic–spatial prototype bank with residual statistics. At query time, each prototype is exposed through a bounded pseudo-token interface that is drop-in compatible with standard attention. Under matched budgets and comparable query-time cost, ProtoKV improves accuracy by up to 12.5 points over token-retention baselines on SVU benchmarks in the long-delay regime, with gains that grow as query delay increases.

Multi-Agent Systems (MAS) built on Large Language Models (LLMs) often exhibit high variance in their reasoning trajectories. Process verification, which evaluates intermediate steps in trajectories, has shown promise in general reasoning settings, and has been suggested as a potential tool for guiding coordination of MAS; however, its actual effectiveness in MAS remains unclear. To fill this gap, we present MAS-ProVe, a systematic empirical study of process verification for multi-agent systems (MAS). Our study spans *three verification paradigms* (LLM-as-a-Judge, reward models, and process reward models), evaluated across *two levels of verification granularity* (agent-level and iteration-level). We further examine *five representative verifiers* and *four context management strategies,* and conduct experiments over *six diverse MAS frameworks* on multiple reasoning benchmarks. We find that process-level verification does not consistently improve performance and frequently exhibits high variance, highlighting the difficulty of reliably evaluating partial multi-agent trajectories. Among the methods studied, LLM-as-a-Judge generally outperforms reward-based approaches, with trained judges surpassing general-purpose LLMs. We further observe a small performance gap between LLMs acting as judges and as single agents, and identify a context-length-performance trade-off in verification. Overall, our results suggest that effective and robust process verification for MAS remains an open challenge, requiring further advances beyond current paradigms.

AI agents have become surprisingly proficient at software engineering over the past year, largely due to improvements in reasoning capabilities. This raises a deeper question: can these systems extend their capabilities to automate AI research itself? We introduce PostTrainBench to benchmark how well LLM agents can perform post-training *autonomously* under bounded compute constraints (10 hours on one H100 GPU). We ask frontier agents (e.g., Claude Code with Opus 4.6) to optimize the performance of a base LLM on a particular benchmark (e.g., Qwen3-4B on AIME). Importantly, we do not provide any predefined strategies to the agents and instead give them full autonomy to find necessary information on the web, run experiments, and curate data. We find that frontier agents make substantial progress but generally lag behind official instruction-tuned LLMs: 27.9% for the best agent vs. 51.1% for official instruction-tuned models. However, agents can exceed instruction-tuned models in targeted scenarios: GPT-5.1 Codex Max achieves 89% on BFCL with Gemma-3-4B vs. 67% for the official model. We also observe failure modes: agents engage in reward hacking by training on the test set, downloading existing instruction-tuned checkpoints, or using found API keys to generate synthetic data without authorization. Overall, we hope PostTrainBench will be useful for tracking progress in AI R&D automation and for studying the risks that come with it.

Retrieval-Augmented Generation (RAG) increasingly relies on hierarchical indexing, yet existing frameworks are bottlenecked by the high cost and information loss of recursive, LLM-based summarization. We propose SeRAG, a novel token-free hierarchical indexing framework that replaces textual summaries with an information-theoretic knowledge taxonomy. SeRAG first transforms a corpus into a multi-perspective graph capturing semantic, logical, and sequential dependencies, then minimizes structural entropy to induce a topologically-faithful encoding tree. To bridge the gap between abstract themes and granular facts, we introduce localized structural weight-based vector aggregation for token-free community consolidation. Extensive experiments demonstrate that SeRAG significantly reduces indexing overhead while outperforming state-of-the-art methods in complex multi-hop reasoning tasks.

Parameter-efficient fine-tuning (PEFT) is a standard way to adapt multimodal large language models, yet extremely low-rank settings---especially rank-1 LoRA---are often unstable. We show that this instability is not solely due to limited capacity: in the rank-1 regime, optimization is highly sensitive to the update direction. Concretely, pretrained vision and text features form mismatched anisotropic regions, yielding a dominant "gap" direction that acts like a translation component and disproportionately steers early gradients under rank-1 constraints. Analyzing pretrained representations, we identify a modality-gap axis that dominates early gradient flow, while a random rank-1 initialization is unlikely to align with it, leading to weak gradients and training collapse. We propose Gap-Init, a geometry-aware initialization that aligns the rank-1 LoRA direction with an estimated modality-gap vector from a small calibration set, while keeping the initial LoRA update zero. Across multiple vision-language tasks and backbones, Gap-Init consistently stabilizes rank-1 training and can match or outperform strong rank-8 baselines. Our results suggest that at the extreme low-rank limit, initial alignment can matter as much as rank itself.

Modern Latent Diffusion Models (LDMs) typically operate in low-level Variational Autoencoder (VAE) latent spaces that are primarily optimized for pixel-level reconstruction. To unify vision generation and understanding, a burgeoning trend is to adopt high-dimensional features from representation encoders as generative latents. However, we empirically identify two fundamental obstacles in this paradigm: (1) the discriminative feature space lacks compact regularization, making diffusion models prone to off-manifold latents that lead to inaccurate object structures; and (2) the encoder’s inherently weak pixel-level reconstruction hinders the generator from learning accurate fine-grained geometry and texture. In this paper, we propose a systematic framework to adapt understanding-oriented encoder features for generative tasks. We introduce a semantic–pixel reconstruction objective to regularize the latent space, enabling the compression of both semantic information and fine-grained details into a highly compact representation (96 channels with $16\times$ spatial downsampling). This design allows the latent space to remain semantically rich while achieving state-of-the-art image reconstruction, and keeps it compact enough for accurate generation. Leveraging this representation, we design a unified text-to-image (T2I) and image editing model. Across diverse generation spaces, our approach achieves state-of-the-art reconstruction, faster convergence, and substantial gains in both T2I and editing tasks, demonstrating that representation encoders can be effectively adapted into robust generative components.

The state space duality (SSD) framework, central to modern state-space models (SSMs) such as Mamba, has established an efficient attention-like mechanism by leveraging the commutative property of linear recurrences. However, existing formulations are limited to single-input single-output (SISO) systems that enforce commutativity with a restrictive scalar-identity constraint, which prevents cross-dimensional interactions within the state dynamics. In this work, we generalize SSD to the multi-input multi-output (MIMO) setting by introducing a matrix polynomial parameterization. This approach not only provides a principled way to ensure commutativity for generalized duality but also induces a shared algebraic structure across state transitions, thereby significantly reducing parameter redundancy. Building on this foundation, we present \textbf{MIMOMamba}, a multi-head SSM architecture that captures rich cross-dimensional dynamics while retaining linear-time training. Empirical evaluations on a sequence modeling benchmark demonstrate that MIMOMamba achieves performance comparable to or surpassing that of standard Transformers while utilizing substantially fewer parameters.

We investigate the extent to which an LLM’s hidden-state geometry can be recovered from its behavior in psycholinguistic experiments. Across eight instruction-tuned transformer models, we run two experimental paradigms---similarity-based forced choice and free association---over a shared 5,000-word vocabulary, collecting 17.5M+ trials to build behavior-based similarity matrices. Using representational similarity analysis, we compare behavioral geometries to layerwise hidden-state similarity and benchmark against FastText, BERT, and cross-model consensus. We find that forced-choice behavior aligns substantially more with hidden-state geometry than free association. In a held-out-words regression, behavioral similarity (especially forced choice) predicts unseen hidden-state similarities beyond lexical baselines and cross-model consensus, indicating that behavior-only measurements retain recoverable information about internal semantic geometry. Finally, we discuss implications for the ability of behavioral tasks to uncover hidden cognitive states.