ICLR 2026 论文列表

Spectral analysis provides crucial clues for the elucidation of unknown materials. Among various techniques, infrared spectroscopy (IR) plays an important role in laboratory settings due to its high accessibility and low cost. However, existing approaches often fail to reflect expert analytical processes and lack flexibility in incorporating diverse types of chemical knowledge, which is essential in real-world analytical scenarios. In this paper, we propose IR-Agent, a novel multi-agent framework for molecular structure elucidation from IR spectra. The framework is designed to emulate expert-driven IR analysis procedures and is inherently extensible. Each agent specializes in a specific aspect of IR interpretation, and their complementary roles enable integrated reasoning, thereby improving the overall accuracy of structure elucidation. Through extensive experiments, we demonstrate that IR-Agent not only improves baseline performance on experimental IR spectra but also shows strong adaptability to various forms of chemical information. The source code for IR-Agent is available at https://anonymous.4open.science/r/IR-Agent-ICLR26-CD59.

Large Language Model-based Multi-Agent Systems (MASs) have demonstrated strong advantages in addressing complex real-world tasks. However, due to the introduction of additional attack surfaces, MASs are particularly vulnerable to misinformation injection. To facilitate a deeper understanding of misinformation propagation dynamics within these systems, we introduce **MisinfoTask**, a novel dataset featuring complex, realistic tasks designed to evaluate MAS robustness against such threats. Building upon this, we propose **ARGUS**, a two-stage, training-free defense framework leveraging goal-aware reasoning for precise misinformation rectification within information flows. Our experiments demonstrate that in challenging misinformation scenarios, ARGUS exhibits significant efficacy across various injection attacks, achieving an average reduction in misinformation toxicity of approximately 28.17% and improving task success rates under attack by approximately 10.33%.

Verifying the authenticity of AI-generated text has become increasingly important with the rapid advancement of large language models, and unbiased watermarking has emerged as a promising approach due to its ability to preserve output distribution without degrading quality. However, recent work reveals that unbiased watermarks can accumulate distributional bias over multiple generations and that existing robustness evaluations are inconsistent across studies. To address these issues, we introduce UWBench, the first open-source benchmark dedicated to the principled evaluation of unbiased watermarking methods. Our framework combines theoretical and empirical contributions: we propose a statistical metric to quantify multi-batch distribution shift, prove an impossibility result showing that no unbiased watermark can perfectly preserve the distribution under infinite queries, and develop a formal analysis of robustness against token-level modification attacks. Complementing this theory, we establish a three-axis evaluation protocol—unbiasedness, detectability, and robustness—and show that token modification attacks provide more stable robustness assessments than paraphrasing-based methods. Together, UWBench offers the community a standardized and reproducible platform for advancing the design and evaluation of unbiased watermarking algorithms.

Self-improvement has emerged as a state-of-the-art paradigm in Neural Combinatorial Optimization (NCO), where models iteratively refine their policies by generating and imitating high-quality solutions. Despite strong empirical performance, existing methods face key limitations. Training is computationally expensive, as policy updates require sampling numerous candidate solutions per instance to extract a single expert trajectory. More fundamentally, these approaches fail to exploit the structure of combinatorial problems involving the coordination of multiple agents, such as vehicles in min-max routing or machines in scheduling. By supervising on single-action trajectories, they fail to exploit agent-permutation symmetries, where distinct sequences of actions yield identical solutions, hindering generalization and the ability to learn coordinated behavior. We address these challenges by extending self-improvement to operate over joint multi-agent actions. Our model architecture predicts complete agent-task assignments jointly at each decision step. To explicitly leverage symmetries, we employ a set-prediction loss, which supervises the policy on multiple expert assignments for any given state. This approach enhances sample efficiency and the model's ability to learn coordinated behavior. Furthermore, by generating multi-agent actions in parallel, it drastically accelerates the solution generation phase of the self-improvement loop. Empirically, we validate our method on several combinatorial problems, demonstrating consistent improvements in the quality of the final solution and a reduced generation latency compared to standard self-improvement.

Automated interpretability aims to translate large language model (LLM) features into human understandable descriptions. However, natural language feature descriptions are often vague, inconsistent, and require manual relabeling. In response, we introduce *semantic regexes*, structured language descriptions of LLM features. By combining primitives that capture linguistic and semantic patterns with modifiers for contextualization, composition, and quantification, semantic regexes produce precise and expressive feature descriptions. Across quantitative benchmarks and qualitative analyses, semantic regexes match the accuracy of natural language while yielding more concise and consistent feature descriptions. Their inherent structure affords new types of analyses, including quantifying feature complexity across layers, scaling automated interpretability from insights into individual features to model-wide patterns. Finally, in user studies, we find that semantic regexes help people build accurate mental models of LLM features.

Large Language Models (LLMs) can serve as world models to enhance agent decision-making in digital environments by simulating future states and predicting action outcomes, potentially eliminating costly trial-and-error exploration. However, this capability is fundamentally limited by LLM’s tendency to hallucination and their reliance on static training knowledge, which could lead to compounding errors that inhibit long-horizon simulations. To systematically investigate whether LLMs are appropriate for world modeling, we probe two core capabilities of world models – future state prediction and reward estimation – through three tasks: next-state identification, full-procedure planning alignment, and milestone transition recognition. Our analysis shows that while LLMs effectively capture immediate next states and identify meaningful state transitions, their performance rapidly degrades in full-procedure planning. This highlights LLMs’ limitations in reliably modeling environment dynamics over long horizons. To address these limitations, we propose the Retrieval-augmented World Model (R-WoM), which grounds LLM simulations by incorporating factual, up-to-date knowledge retrieved from external tutorials. Experiments show that R-WoM achieves substantial improvements of up to 25.3% (OSWorld) and 18.1% (WebArena) com- pared to baselines, with particular advantage in longer-horizon simulations.

Dynamic Text-Attributed Graphs (DyTAGs), which intricately integrate structural, temporal, and textual attributes, are crucial for modeling complex real-world systems. However, most existing DyTAG datasets exhibit poor textual quality, which severely limits their utility for generative DyTAG tasks requiring semantically rich inputs. Additionally, prior work mainly focuses on discriminative tasks on DyTAGs, resulting in a lack of standardized task formulations and evaluation protocols tailored for DyTAG generation. To address these critical issues, we propose \underline{G}enerative \underline{D}yTA\underline{G} \underline{B}enchmark (GDGB), which comprises eight meticulously curated DyTAG datasets with high-quality textual features for both nodes and edges, overcoming limitations of prior datasets. Building on GDGB, we define two novel DyTAG generation tasks: Transductive Dynamic Graph Generation (TDGG) and Inductive Dynamic Graph Generation (IDGG). TDGG transductively generates a target DyTAG based on the given source and destination node sets, while the more challenging IDGG introduces new node generation to inductively model the dynamic expansion of real-world graph data. To enable holistic evaluation, we design multifaceted metrics that assess the structural, temporal, and textual quality of the generated DyTAGs. We further propose GAG-General, an LLM-based multi-agent generative framework tailored for reproducible and robust benchmarking of DyTAG generation. Experimental results demonstrate that GDGB enables rigorous evaluation of TDGG and IDGG, with key insights revealing the critical interplay of structural and textual features in DyTAG generation. These findings establish GDGB as a foundational resource for advancing generative DyTAG research and unlocking further practical applications in DyTAG generation. The dataset and source code are available at \url{https://github.com/Lucas-PJ/GDGB-ALGO}.

Data-analytic agents are emerging as a key catalyst for automated scientific discovery and for the vision of Innovating AI. Current approaches, however, rely heavily on prompt engineering over proprietary models, while open-source models struggle to face diverse-format, large-scale data files and long-horizon, multi-step reasoning that real-world analytics demands. This paper introduces DataMind, a scalable data synthesis and agent training recipe designed to build generalist data-analytic agents. DataMind tackles three key challenges in building open-source data-analytic agents, including insufficient data resources, improper training strategy, and unstable code-based multi-turn rollout. Concretely, DataMind applies 1) a fine-grained task taxonomy and a recursive easy-to-hard task composition mechanism to increase the diversity and difficulty of synthesized queries; 2) a knowledge-augmented trajectory sampling strategy followed by model-based and rule-based filtering; 3) a dynamically adjustable training objective combining both SFT and RL losses; 4) a memory-frugal and stable code-based multi-turn rollout framework. Built on DataMind, we curate DataMind-12K, a high-quality trajectory set spanning diverse domains, task categories, and data file formats for data-analytic tasks. Trained on DataMind-12K, our DataMind-14B achieves state-of-the-art with an average score of 71.16% on multiple data analysis benchmarks, outperforming the strongest proprietary baselines DeepSeek-V3.1 and GPT-5. Our DataMind-7B also performs best among all open-source models with a score of 68.10%. We also incorporate some empirical insights gained from our exploratory trials into the analysis experiments, aiming to provide actionable insights about agentic training for the community. We will release DataMind-12K and DataMind-7B,14B for the community's future research.

High-quality scientific illustrations are crucial for effectively communicating complex scientific and technical concepts, yet their manual creation remains a well-recognized bottleneck in both academia and industry. We present FigureBench, the first large-scale benchmark for generating scientific illustrations from long-form scientific texts. It contains 3,300 high-quality scientific text–figure pairs, covering diverse text-to-illustration tasks from scientific papers, surveys, blogs, and textbooks. Moreover, we propose AutoFigure, an agentic framework that automatically generates high-quality scientific illustrations based on long-form scientific text. Specifically, before rendering the final result, AutoFigure engages in extensive thinking, recombination, and validation to produce a layout that is both structurally sound and aesthetically refined, outputting a scientific illustration that achieves both structural completeness and aesthetic appeal. Leveraging the high-quality data from FigureBench, we conduct extensive experiments to test the performance of AutoFigure against various baseline methods. The results demonstrate that Autofigure consistently surpasses all baseline methods, producing publication-ready scientific illustrations.

Multi-Agent Systems (MAS) offer a powerful paradigm for solving complex problems through distributed reasoning and collaboration. However, their effectiveness is often hindered by the challenge of optimizing interactions among agents. To address this, we introduce AgentPO, a novel framework that directly optimizes agent collaboration. AgentPO employs reinforcement learning to train a specialized Collaborator agent, which refines its interaction policy to enhance overall system performance within a fixed multi-agent topology. We evaluated AgentPO on multiple mathematical reasoning tasks, where it consistently outperformed strong baselines. With Llama-3.2-3B-Instruct as the actor model, AgentPO achieves accuracy improvements of +1.8\% and +7.2\% over strong baselines like Role Assignment and EvoAgent, respectively. When using the larger Llama-3.1-8B-Instruct model, these gains increase to +5.6\% and +11.3\%. Crucially, AgentPO achieves these results with remarkable efficiency: it requires only 500 training samples and operates at just 7.8\% of EvoAgent's inference cost, highlighting its superior scalability and practicality.

Large Language Models (LLMs) trained with reinforcement learning and verifiable rewards have achieved strong results on complex reasoning tasks. Recent work extends this paradigm to a multi-agent setting, where a meta-thinking agent proposes plans and monitors progress while a reasoning agent executes subtasks through sequential conversational turns. Despite promising performance, we identify a critical limitation: lazy agent behavior, in which one agent dominates while the other contributes little, undermining collaboration and collapsing the setup to an ineffective single agent. In this paper, we first provide a theoretical analysis showing why lazy behavior naturally arises in multi-agent reasoning. We then introduce a stable and efficient method for measuring causal influence, helping mitigate this issue. Finally, as collaboration intensifies, the reasoning agent risks getting lost in multi-turn interactions and trapped by previous noisy responses. To counter this, we propose a verifiable reward mechanism that encourages deliberation by allowing the reasoning agent to discard noisy outputs, consolidate instructions, and restart its reasoning process when necessary. Extensive experiments demonstrate that our framework alleviates lazy agent behavior and unlocks the full potential of multi-agent framework for complex reasoning tasks.

Combining diverse foundation models is promising, but weight-merging is limited by mismatched architectures and closed APIs. **Trinity** addresses this with a lightweight coordinator that orchestrates collaboration among large language models (LLMs). The coordinator, comprising a compact language model ($\approx 0.6$B parameters) and a lightweight head ($\approx 10$K parameters), is optimized with an evolutionary strategy for efficient and adaptive delegation. **Trinity** processes queries over multiple turns, where at each turn the coordinator assigns one of three roles (*Thinker*, *Worker*, or *Verifier*) to a selected LLM, effectively offloading complex skill acquisition from the coordinator itself. Extensive experiments demonstrate that **Trinity** consistently outperforms individual models and existing methods in various tasks, including coding, math, reasoning, and domain knowledge, while robustly generalizing to out-of-distribution tasks. On established benchmarks, **Trinity** achieves state-of-the-art performance, including a new record of $86.2\%$ on LiveCodeBench. Theoretical and empirical analyses highlight two key factors driving this success: (1) the coordinator’s hidden-state representations provide rich contextualization of inputs, and (2) under high dimensionality and strict budget constraints, the separable Covariance Matrix Adaptation Evolution Strategy algorithm provides substantial advantages over RL, imitation learning, and random search, leveraging potential block-$\varepsilon$-separability.

Videos, with their unique temporal dimension, demand precise grounded understanding, where answers are directly linked to visual, interpretable evidence. Despite significant breakthroughs in text-based reasoning with large language models, multi-modal reasoning - especially for videos - remains limited. In this work, we fill this gap by introducing VideoMind, a novel video-language agent for temporal-grounded video reasoning. Our method involves two key innovations: (1) We identify four essential capabilities for grounded video reasoning and propose a role-based agentic workflow, comprising a planner to coordinate roles, a grounder for temporal event localization, a verifier to assess event candidates, and an answerer for question answering. (2) To efficiently integrate these roles during inference, we propose a novel Chain-of-LoRA mechanism, where a unified base model with multiple LoRA adapters is leveraged to enable seamless role switching, balancing efficiency and flexibility. Extensive experiments on 15 benchmarks across Grounded VideoQA, Video Temporal Grounding, and General VideoQA tasks demonstrate the effectiveness of the proposed scheme in advancing video agent, test-time scaling, and long-form video reasoning. Code, models, datasets, and demos are available at https://videomind.github.io/.

Deep Research Agents (DRAs) can autonomously conduct complex investigations and generate comprehensive reports, demonstrating strong real-world potential. However, existing evaluations mostly rely on close-ended benchmarks, while open-ended deep research benchmarks remain scarce and typically neglect personalized scenarios. To bridge this gap, we introduce Personalized Deep Research Bench, the first benchmark for evaluating personalization in DRAs. It pairs 50 diverse research tasks across 10 domains with 25 authentic user profiles that combine structured persona attributes with dynamic real-world contexts, yielding 250 realistic user-task queries. To assess system performance, we propose the PQR Evaluation Framework, which jointly measures (P) Personalization Alignment, (Q) Content Quality, and (R) Factual Reliability. Our experiments on a range of systems highlight current capabilities and limitations in handling personalized deep research. This work establishes a rigorous foundation for developing and evaluating the next generation of truly personalized AI research assistants.

Large language models (LLMs) have recently enabled coding agents capable of generating, executing, and revising visualization code. However, existing models often fail in practical workflows due to limited language coverage, unreliable execution, and lack of iterative correction mechanisms. Progress has been constrained by narrow datasets and benchmarks that emphasize single-round generation and single-language tasks. To address these challenges, we introduce three complementary resources for advancing visualization coding agents. **VisCode-Multi-679K** is a large-scale, supervised dataset containing 679K validated and executable visualization samples with multi-turn correction dialogues across 12 programming languages. **VisPlotBench** is a benchmark for systematic evaluation, featuring executable tasks, rendered outputs, and protocols for both initial generation and multi-round self-debug. Finally, we present **VisCoder2**, a family of multi-language visualization models trained on VisCode-Multi-679K. Experiments show that VisCoder2 significantly outperforms strong open-source baselines and approaches the performance of proprietary models like GPT-4.1, with further gains from iterative self-debug, reaching **82.4%** overall execution pass rate at the 32B scale, particularly in symbolic or compiler-dependent languages.

The adoption of Large Language Models (LLMs) as automated evaluators (LLM-as-a-judge) has revealed critical inconsistencies in current evaluation frameworks. We identify two fundamental types of inconsistencies: (1) \textit{Score-Comparison Inconsistency}, where lower-rated responses outperform higher-scored ones in pairwise comparisons, and (2) \textit{Pairwise Transitivity Inconsistency}, manifested through circular preference chains ($A\!>\!B\!>\!C\!>\!A$) and equivalence contradictions ($A\!=\!B\!=\!C\!\neq\!A$). We argue that these issues come from information loss in discrete rating systems and ambiguous tie judgments during pairwise evaluation. We propose \textbf{TrustJudge}, a probabilistic framework that addresses these limitations through two key innovations: 1) \textit{distribution-sensitive scoring} that computes continuous expectations from discrete rating probabilities, preserving information entropy for more precise scoring, and 2) \textit{likelihood-aware aggregation} that resolves transitivity violations using bidirectional preference probabilities or perplexity. We also formalize the theoretical limitations of current LLM-as-a-judge frameworks and demonstrate how TrustJudge’s components overcome them. When evaluated with Llama-3.1-70B-Instruct as judge using our dataset, TrustJudge reduces Score-Comparison inconsistency by 8.43\% (from 23.32\% to 14.89\%) and Pairwise Transitivity inconsistency by 10.82\% (from 15.22\% to 4.40\%), while maintaining higher evaluation accuracy. Our work provides the first systematic analysis of evaluation framework inconsistencies in LLM-as-a-judge paradigms, offering both theoretical insights and practical solutions for reliable automated assessment. The framework demonstrates consistent improvements across various model architectures and scales, enabling more trustworthy LLM evaluation without requiring additional training or human annotations.

Large language models (LLMs) are increasingly deployed as part of compound AI systems which coordinate multiple modules (e.g., retrievers, tools, verifiers) over long-horizon workflows. Although recent frameworks that propagate textual feedback globally (e.g., TextGrad make it feasible to optimize such pipelines, we identify two depth-scaling failure modes in long-horizon agentic workflows: 1) exploding textual gradient, where textual feedback grows exponentially with depth, leading to prohibitively long message and amplifies evaluation biases; and 2) vanishing textual gradient, where limited long-context ability causes models overemphasize recent or early feedback, while compression of lengthy feedback causes downstream messages to lose specificity gradually as they propagate many hops upstream. To mitigate these issues, we introduce Textual Equilibrium Propagation (TEP), a local learning principle inspired by Equilibrium Propagation in energy-based models. TEP includes two phases: 1) a free phase where a local LLM critics iteratively refine prompts until reaching equilibrium (no further improvements are suggested); and 2) a nudged phase which applies proximal prompt edits with bounded modification intensity, using task-level objectives that propagate via forward signaling rather than backward feedback chains. This design supports local prompt optimization followed by controlled adaptation toward global goals without the computational burden and signal degradation of global textual backpropagation. Across long-horizon QA benchmarks and multi-agent tool-use dataset, TEP consistently improves accuracy and efficiency over global propagation methods such as TextGrad, with gains that increase at greater depths, while preserving the practicality of black-box LLM components in deep compound AI system.

Conversational agents powered by large language models (LLMs) with tool integration achieve strong performance on fixed task-oriented dialogue datasets but remain vulnerable to unanticipated, user-induced errors. Rather than focusing on error prevention, this work focuses on error recovery, which necessitates the accurate diagnosis of erroneous dialogue contexts and execution of proper recovery plans. Under realistic constraints precluding model fine-tuning or prompt modification due to significant cost and time requirements, we explore whether agents can recover from contextually flawed interactions and how their behavior can be adapted without altering model parameters and prompts. To this end, we propose **Reasoning Inception (ReIn)**, a test-time intervention method that *plants* an initial reasoning into the agent's decision-making process. Specifically, an external inception module identifies predefined errors within the dialogue context and generates recovery plans, which are subsequently integrated into the agent's internal reasoning process to guide corrective actions, without modifying its parameters or system prompts. We evaluate ReIn by systematically simulating conversational failure scenarios that directly hinder successful completion of user goals: user's ambiguous and unsupported requests. Across diverse combinations of agent models and inception modules, ReIn substantially improves task success and generalizes to unseen error types. Moreover, it consistently outperforms explicit prompt-modification approaches, underscoring its utility as an efficient, on-the-fly method. In-depth analysis of its operational mechanism, particularly in relation to instruction hierarchy, indicates that jointly defining recovery tools with ReIn can serve as a safe and effective strategy for improving the resilience of conversational agents without modifying the backbone models or system prompts.

Reinforcement learning (RL) has enabled the training of Large Language Model (LLM) agents to interact with the environment and to solve multi-turn longhorizon tasks. However, the RL-trained agents often struggle in tasks that require active exploration and fail to efficiently adapt from trial-and-error experiences. In this paper, we present LaMer, a general Meta-RL framework that enables LLM agents to actively explore and learn from the environment feedback at test time. LaMer consists of two key components: (i) a cross-episode training framework to encourage exploration and long term rewards optimization; and (ii) in-context policy adaptation via reflection, allowing the agent to adapt their policy from task feedback signal without gradient update. Experiments across diverse environments show that LaMer significantly improves performance over RL baselines, with 11\%, 14\%, and 19\% performance gains on Sokoban, MineSweeper and Webshop, respectively. Moreover, LaMer also demonstrates better generalization to more challenging or previously unseen tasks compared to the RL-trained agents. Overall, our results demonstrate that meta-reinforcement learning provides a principled approach to induce exploration in language agents, enabling more robust adaptation to novel environments through learned exploration strategies.