ICLR 2026 Papers

Large Language Models (LLMs) often generate incorrect or unsupported content, known as hallucinations. Existing detection methods rely on heuristics or simple models over isolated computational traces such as activations, or attention maps. We unify these signals by representing them as attributed graphs, where tokens are nodes, edges follow attentional flows, and both carry features from attention scores and activations. Our approach, CHARM, casts hallucination detection as a graph learning task and tackles it by applying GNNs over the above attributed graphs. We show that CHARM provably subsumes prior attention-based heuristics and, experimentally, it consistently outperforms other leading approaches across diverse benchmarks. Our results shed light on the relevant role played by the graph structure and on the benefits of combining computational traces, whilst showing CHARM exhibits promising zero-shot performance on cross-dataset transfer.

The cold-start initialization stage plays a pivotal role in training Multimodal Large Reasoning Models (MLRMs), yet its mechanisms remain insufficiently understood. To analyze this stage, we introduce the Visual Attention Score (VAS), an attention-based metric that quantifies how much a model attends to visual tokens. We find that reasoning performance is strongly correlated with VAS (r=0.9616): models with higher VAS achieve substantially stronger multimodal reasoning. Surprisingly, multimodal cold-start fails to raise VAS, leaving distributions close to the base model, whereas text-only cold-start induces a clear increase. We term this counter-intuitive phenomenon Lazy Attention Localization. To validate its causal role, we design training-free interventions that directly manipulate attention allocation at inference time, yielding consistent 1--2% gains without retraining. Building on these insights, we propose Attention-Guided Visual Anchoring and Reflection (AVAR), a comprehensive cold-start framework that integrates visual-anchored data synthesis, attention-guided objectives, and visual-anchored reward shaping. Applied to Qwen2.5-VL-7B, AVAR delivers an average gain of 7.0% across 7 multimodal reasoning benchmarks. Ablation studies further confirm that each component of AVAR contributes step-wise to the overall gains.

Large-scale atomistic simulations are essential to bridge computational materials and chemistry to realistic materials and drug discovery applications. In the past few years, rapid developments of machine learning interatomic potentials (MLIPs) have offered a solution to scale up quantum mechanical calculations. Parallelizing these interatomic potentials across multiple devices poses a challenging, but promising approach to further extending simulation scales to real-world applications. In this work, we present \textbf{DistMLIP}, an efficient distributed inference platform for MLIPs based on zero-redundancy, graph-level parallelization. In contrast to conventional space-partitioning parallelization, DistMLIP enables efficient MLIP parallelization through graph partitioning, allowing multi-device inference on flexible MLIP model architectures like multi-layer graph neural networks. DistMLIP presents an easy-to-use, flexible, plug-in interface that enables distributed inference of pre-existing MLIPs. We demonstrate DistMLIP on four widely used and state-of-the-art MLIPs: CHGNet, MACE, TensorNet, and eSEN. We show that existing foundation potentials can perform near-million-atom calculations at the scale of a few seconds on 8 GPUs with DistMLIP.

Diffusion Language Models (DLMs) have shown strong potential for text generation and are becoming a competitive alternative to autoregressive models. The denoising strategy plays an important role in determining the quality of their outputs. Mainstream denoising strategies include Standard Diffusion and BlockDiffusion. Standard Diffusion performs global denoising without restricting the update range, often finalizing incomplete context and causing premature end-of-sequence predictions. BlockDiffusion updates fixed-size blocks in a preset order, but its rigid structure can break apart coherent semantic units and disrupt reasoning. We present WavefrontDiffusion, a dynamic decoding approach that expands a wavefront of active tokens outward from finalized positions. This adaptive process follows the natural flow of semantic structure while keeping computational cost equal to block-based methods. Across four benchmarks in reasoning and code generation, WavefrontDiffusion achieves state-of-the-art performance while producing outputs with higher semantic fidelity, showing the value of adaptive scheduling for more coherent and efficient generation.

We study the problem of minimizing a convex objective when only noisy gradient estimates are available. Under the mild assumption that the stochastic gradients have finite $\alpha$-th moments for some $\alpha \in (1,2]$, we show that the last iterate of clipped stochastic gradient descent (Clipped-SGD) achieves high-probability convergence of order $1/K^{(2\alpha-2)/(3\alpha)}$ on smooth objectives. Finally, we provide empirical results that support and complement our theoretical analysis.

Strong convexity plays a key role in designing and analyzing convex optimization algorithms and is well-understood in Hilbert spaces. However, the notion of strongly convex sets beyond Hilbert spaces remains unclear. In this paper, we propose various definitions of strong convexity for uniquely geodesic sets in a Riemannian manifold, examine their relationships, introduce tools to identify geodesically strongly convex sets, and analyze the convergence of optimization algorithms over these sets. In particular, we show that the Riemannian Frank-Wolfe algorithm converges linearly when the Riemannian scaling inequalities hold.

Multimodal Large Language Models (MLLMs) have demonstrated significant advances in visual understanding tasks. However, their capacity to comprehend human-centric scenes has rarely been explored, primarily due to the absence of comprehensive evaluation benchmarks that take into account both the human-oriented granular level and higher-dimensional causal reasoning ability. Such high-quality evaluation benchmarks face tough obstacles, given the physical complexity of the human body and the difficulty of annotating granular structures. In this paper, we propose Human-MME, a rigorously curated benchmark designed to provide a more holistic evaluation of MLLMs in human-centric scene understanding. Compared with other existing benchmarks, our work provides three key features: **(1) Diversity in human scene**, spanning 4 primary visual domains with 15 secondary domains and 43 sub-fields to ensure broad scenario coverage. **(2) Progressive and diverse evaluation dimensions**, evaluating the human-based activities progressively from the human-oriented granular perception to the higher-dimensional multi-target and causal reasoning, consisting of eight dimensions with 19,945 real-world image question pairs and an evaluation suite. **(3) High-quality annotations with rich data paradigms**, constructing the automated annotation pipeline and human-annotation platform, supporting rigorous manual labeling by expert annotators to facilitate precise and reliable model assessment. Our benchmark extends the single-person and single-image understanding to the multi-person and multi-image mutual understanding by constructing the choice, short-answer, grounding, ranking and judgment question components, and complex question-answer pairs of their combination. The extensive experiments on 20 state-of-the-art MLLMs effectively expose the limitations and guide future MLLMs research toward better human-centric image understanding and reasoning. Data and code are available at [https://anonymous.4open.science/r/Human-MME-FDE7](https://anonymous.4open.science/r/Human-MME-FDE7).

Diffusion large language models (D-LLMs) have recently emerged as a promising alternative to auto-regressive LLMs (AR-LLMs). However, the hallucination problem in D-LLMs remains underexplored, limiting their reliability in real-world applications. Existing hallucination detection methods are designed for AR-LLMs and rely on signals from \emph{single-step} generation, making them ill-suited for D-LLMs where hallucination signals often emerge throughout the \emph{multi-step} denoising process. To bridge this gap, we propose \textbf{TraceDet}, a novel framework that explicitly leverages the intermediate denoising steps of D-LLMs for hallucination detection. TraceDet models the denoising process as an \emph{action trace}, with each action defined as the model’s prediction over the cleaned response, conditioned on the previous intermediate output. By identifying the sub-trace that is maximally informative to the hallucinated responses, TraceDet leverages the key hallucination signals in the multi-step denoising process of D-LLMs for hallucination detection. Extensive experiments on various open source D-LLMs demonstrate that \textbf{TraceDet} consistently improves hallucination detection, achieving an average gain in AUROC of 15. 2\% compared to baselines.

Structural biology has long been dominated by the one sequence, one structure, one function paradigm, yet many critical biological processes—from enzyme catalysis to membrane transport—depend on proteins that adopt multiple conformational states. Existing multi-state design approaches rely on post-hoc aggregation of single-state predictions, achieving poor experimental success rates compared to single-state design. We introduce DynamicMPNN, an inverse folding model explicitly trained to generate sequences compatible with multiple conformations through joint learning across conformational ensembles. Trained on 46,033 conformational pairs covering 75\% of CATH superfamilies and evaluated using Alphafold 3, DynamicMPNN outperforms ProteinMPNN by up to 25% on decoy-normalized RMSD and by 12% on sequence recovery across our challenging multi-state protein benchmark.

Transformer decoders have achieved strong results across tasks, but the memory required for the KV cache becomes prohibitive at long sequence lengths. Although Cross-layer KV Cache sharing (e.g., YOCO, CLA) offers a path to mitigate KV Cache bottleneck, it typically underperforms within-layer methods like GQA. To understand the root cause, we investigate the information flow of keys and values of the top-layers. Our preliminary reveals a clear distribution: values are predominantly derived from the bottom layer, while keys draw more information from both bottom and middle layers. Building upon this, we propose FusedKV, whose top-layer KV caches are a learnable fusion of the most informative ones from the bottom and middle layers. This fusion operates directly on post-RoPE keys, preserving relative positional information without the computational cost of re-applying rotary embeddings. To further improve efficiency, we propose FusedKV-Lite, an cross-layer sharing approach, where top-layer KV caches are directly derived from the bottom-layer values and the middle-layer keys. Compared to FusedKV, FusedKV-Lite reduces I/O overhead at the cost of a slight increase in perplexity. In experiments on LLMs ranging from 332M to 4B parameters, our proposed method reduce 50\% cache memory while achieving lower validation perplexity than the standard Transformer decoder, establishing it as a memory-efficient, high-performance architectural alternative. We have made our Triton implementation available.

We introduce a novel reinforcement learning (RL) framework that treats parameterized action distributions as actions, redefining the boundary between agent and environment. This reparameterization makes the new action space continuous, regardless of the original action type (discrete, continuous, hybrid, etc.). Under this new parameterization, we develop a generalized deterministic policy gradient estimator, \emph{Distributions-as-Actions Policy Gradient} (DA-PG), which has lower variance than the gradient in the original action space. Although learning the critic over distribution parameters poses new challenges, we introduce \emph{interpolated critic learning} (ICL), a simple yet effective strategy to enhance learning, supported by insights from bandit settings. Building on TD3, a strong baseline for continuous control, we propose a practical actor-critic algorithm, \emph{Distributions-as-Actions Actor-Critic} (DA-AC). Empirically, DA-AC achieves competitive performance in various settings across discrete, continuous, and hybrid control.

Large reasoning models (LRMs), such as OpenAI's o1 and DeepSeek-R1, harness test-time scaling to perform multi-step reasoning for complex problem-solving. This reasoning process, executed before producing final answers, is often guided by special juncture tokens that prompt self-evaluative reflection. We refer to these transition markers and reflective cues as “reflection tokens” (e.g., “wait,” “but,” “alternatively”). In this work, we treat reflection tokens as a “resource” and introduce the problem of resource allocation, aimed at improving the test-time compute performance of LRMs by adaptively regulating the frequency and placement of reflection tokens. Through empirical analysis, we show that both excessive and insufficient use of reflection tokens, referred to as over-reflection and under-reflection, can degrade model performance. To better understand this trade-off, we draw an analogy between reflection token usage and learning rate scheduling in optimization. Building on this insight, we propose cyclical reflection token scheduling (termed Ours), a training-free decoding strategy that dynamically modulates reflection token logits with a bidirectional, position-dependent triangular waveform, incurring no additional computation cost. Experiments on MATH500, AIME2024/2025, AMC2023, GPQA Diamond, and LiveCodeBench demonstrate that Ours consistently improves performance across model sizes (1.5B–8B), outperforming standard decoding and recent approaches such as TIP (thought switching penalty) and S1.

Many modern biological assays, including RNA sequencing, yield integer-valued counts that reflect the number of molecules detected. These measurements are often not at the desired resolution: while the unit of interest is typically a single cell, many measurement technologies produce counts aggregated over sets of cells. Although recent generative frameworks such as diffusion and flow matching have been extended to non-Euclidean and discrete settings, it remains unclear how best to model integer-valued data or how to systematically deconvolve aggregated observations. We introduce Count Bridges, a stochastic bridge process on the integers that provides an exact, tractable analogue of diffusion-style models for count data, with closed-form conditionals for efficient training and sampling. We extend this framework to enable direct training from aggregated measurements via an Expectation-Maximization approach that treats unit-level counts as latent variables. We demonstrate state-of-the-art performance on integer distribution matching benchmarks, comparing against flow matching and discrete flow matching baselines across various metrics. We then apply Count Bridges to two large-scale problems in biology: modeling single-cell gene expression data at the nucleotide resolution, with applications to deconvolving bulk RNA-seq, and resolving multicellular spatial transcriptomic spots into single-cell count profiles. Our methods offer a principled foundation for generative modeling and deconvolution of biological count data across scales and modalities.

Reinforcement Learning with Verifiable Rewards (RLVR), particularly with algorithms like Group Relative Policy Optimization (GRPO), has proven highly effective in enhancing the reasoning capabilities of large language models. However, a critical bottleneck in current pipelines lies in the limited diversity of sampled trajectories during group rollouts. Homogeneous trajectories and their associated rewards would diminish the return signals for policy updates, thereby hindering effective policy learning. This lack of diversity stems primarily from token-level stochastic sampling, where local variations are likely to collapse into near-identical reasoning paths. To address this limitation, we propose Lookahead Tree-Based Rollouts (LATR), a novel rollout strategy designed to explicitly promotes trajectory-level diversity by enforcing branching into different candidate tokens likely to yield distinct continuations. Specifically, LATR iteratively operates in three stages: (1) branching at high-uncertainty generation steps, (2) performing lookahead simulation for each new branch, and (3) pruning branches that exhibits prolonged similarity during simulation. Compared with Stochastic Sampling, LATR accelerates policy learning by 131% on average and improves final pass@1 performance by 4.2% on both GRPO and Dynamic sAmpling Policy Optimization (DAPO) algorithms across different reasoning tasks. Our code will be publicly available.

Direct Preference Optimization (DPO) has emerged as a popular algorithm for aligning pretrained large language models with human preferences, owing to its simplicity and training stability. However, DPO suffers from the recently identified squeezing effect (also known as likelihood displacement), where the probability of preferred responses decreases unintentionally during training. To understand and mitigate this phenomenon, we develop a theoretical framework that models the coordinate-wise dynamics in the logit space. Our analysis reveals that negative-gradient updates cause residuals to expand rapidly along high-curvature directions, which underlies the squeezing effect, whereas Sharpness-Aware Minimization (SAM) can suppress this behavior through its curvature-regularization effect. Building on this insight, we investigate logits-SAM, a computationally efficient variant that perturbs only the output layer with negligible overhead. Extensive experiments on Pythia-2.8B and Mistral-7B across multiple datasets demonstrate that logits-SAM consistently improves the effectiveness of DPO.

We propose LayerSync, a domain-agnostic approach for improving the generation quality and the training efficiency of diffusion models. Prior studies have highlighted the connection between the quality of generation and the representations learned by diffusion models, showing that external guidance on model intermediate representations accelerates training. We reconceptualize this paradigm by regularizing diffusion models with their own intermediate representations. Building on the observation that representation quality varies across diffusion model layers, we show that the most semantically rich representations can act as an intrinsic guidance for weaker ones, reducing the need for external supervision. Our approach, LayerSync, is a self-sufficient, plug-and-play regularizer term with no overhead on diffusion model training and generalizes beyond the visual domain to other modalities. LayerSync requires no pretrained models nor additional data. We extensively evaluate the method on image generation and demonstrate its applicability to other domains such as audio, video, and motion generation. We show that it consistently improves the generation quality and the training efficiency. For example, we speed up the training of flow-based transformer by over 8.75$\times$ on ImageNet dataset and improve the generation quality by 23.6\%.

The transformer architecture has demonstrated remarkable capabilities in modern artificial intelligence, among which the capability of implicitly learning an internal model during inference time is widely believed to play a key role in the understanding of pre-trained large language models. However, most recent works have been focusing on studying supervised learning topics such as in-context learning, leaving the field of unsupervised learning largely unexplored. This paper investigates the capabilities of transformers in solving Gaussian Mixture Models (GMMs), a fundamental unsupervised learning problem through the lens of statistical estimation. We propose a transformer-based learning framework called Transformer for Gaussian Mixture Models (TGMM) that simultaneously learns to solve multiple GMM tasks using a shared transformer backbone. The learned models are empirically demonstrated to effectively mitigate the limitations of classical methods such as Expectation-Maximization (EM) or spectral algorithms, at the same time exhibit reasonable robustness to distribution shifts. Theoretically, we prove that transformers can efficiently approximate both the Expectation-Maximization (EM) algorithm and a core component of spectral methods—namely, cubic tensor power iterations. These results not only improve upon prior work on approximating the EM algorithm, but also provide, to our knowledge, the first theoretical guarantee that transformers can approximate high-order tensor operations. Our study bridges the gap between practical success and theoretical understanding, positioning transformers as versatile tools for unsupervised learning.

Recent advances in Open Vocabulary Object Detection (OVOD) have shown strong performance on standard benchmarks, but performance drops sharply under out-of-distribution (OOD) shifts. Continual learning offers a potential remedy by sequentially integrating new tasks, yet existing methods often struggle to balance retaining the pre-trained model capabilities with adapting to new tasks, and usually require retraining under specific task orders. To address these limitations, we observe that model editing naturally lends itself to this setting, as it enables efficient knowledge injection while retaining prior capabilities. Building on this insight, we introduce $\textbf{A}$utomatically $\textbf{B}$alanced $\textbf{M}$odel $\textbf{E}$diting ($\textbf{ABME}$), which injects new task knowledge into the powerful OVOD models while preserving the model’s original abilities. We first stores compact key–value representations with storage cost independent of task volume. Then we leverage the stored KV matrices to automatically balance the new and old knowledge for varying learning scenarios, supporting order-agnostic task insertion or removal without additional retraining. Experiments show that ABME consistently achieves a better trade-off between maintaining pre-trained performance and adapting to diverse OOD tasks compared to existing continual learning approaches for open-vocabulary object detection, and generalizes seamlessly across different models and task scales.

The common approach for developing a vision model is generalism, which involves training on a large diverse dataset to cover the varied deployment environments and leads to a model that is expected to solve the problem everywhere. However, many practical applications need to operate in a specific test space, e.g., a robot deployed in a single house, and do not necessarily need to generalize to novel environments. In this work, we explore whether we can use rich multimodal data only from the test environment to pre-train a representation in a self-supervised way, without access to any external data. We find that this approach can match and, in most cases, outperform generalists pre-trained on large-scale Internet datasets, including popular off-the-shelf models, CLIP and DINOv2. We study the effectiveness of this approach by evaluating the models on various datasets and downstream tasks, such as semantic segmentation, captioning, and object detection, as well as a set of ablations and analyses to extract insights. This approach raises intriguing points on substituting data with (multi)modality, enabling an alternative scenario where the need for external Internet-scale datasets for pre-training models is reduced. It also shows that merely benefiting from test-space data was insufficient for achieving competitive results, and multimodality was essential for that purpose.