School of Electrical and Information Engineering, The University of Sydney, Australia
Abstract:This paper aims to overcome a major obstacle in scaling RL for reasoning with LLMs, namely the collapse of policy entropy. Such phenomenon is consistently observed across vast RL runs without entropy intervention, where the policy entropy dropped sharply at the early training stage, this diminished exploratory ability is always accompanied with the saturation of policy performance. In practice, we establish a transformation equation R=-a*e^H+b between entropy H and downstream performance R. This empirical law strongly indicates that, the policy performance is traded from policy entropy, thus bottlenecked by its exhaustion, and the ceiling is fully predictable H=0, R=-a+b. Our finding necessitates entropy management for continuous exploration toward scaling compute for RL. To this end, we investigate entropy dynamics both theoretically and empirically. Our derivation highlights that, the change in policy entropy is driven by the covariance between action probability and the change in logits, which is proportional to its advantage when using Policy Gradient-like algorithms. Empirical study shows that, the values of covariance term and entropy differences matched exactly, supporting the theoretical conclusion. Moreover, the covariance term stays mostly positive throughout training, further explaining why policy entropy would decrease monotonically. Through understanding the mechanism behind entropy dynamics, we motivate to control entropy by restricting the update of high-covariance tokens. Specifically, we propose two simple yet effective techniques, namely Clip-Cov and KL-Cov, which clip and apply KL penalty to tokens with high covariances respectively. Experiments show that these methods encourage exploration, thus helping policy escape entropy collapse and achieve better downstream performance.
Abstract:Scientific embodied agents play a crucial role in modern laboratories by automating complex experimental workflows. Compared to typical household environments, laboratory settings impose significantly higher demands on perception of physical-chemical transformations and long-horizon planning, making them an ideal testbed for advancing embodied intelligence. However, its development has been long hampered by the lack of suitable simulator and benchmarks. In this paper, we address this gap by introducing LabUtopia, a comprehensive simulation and benchmarking suite designed to facilitate the development of generalizable, reasoning-capable embodied agents in laboratory settings. Specifically, it integrates i) LabSim, a high-fidelity simulator supporting multi-physics and chemically meaningful interactions; ii) LabScene, a scalable procedural generator for diverse scientific scenes; and iii) LabBench, a hierarchical benchmark spanning five levels of complexity from atomic actions to long-horizon mobile manipulation. LabUtopia supports 30 distinct tasks and includes more than 200 scene and instrument assets, enabling large-scale training and principled evaluation in high-complexity environments. We demonstrate that LabUtopia offers a powerful platform for advancing the integration of perception, planning, and control in scientific-purpose agents and provides a rigorous testbed for exploring the practical capabilities and generalization limits of embodied intelligence in future research.
Abstract:As proprietary giants increasingly dominate the race for ever-larger language models, a pressing question arises for the open-source community: can smaller models remain competitive across a broad range of tasks? In this paper, we present the Avengers--a simple recipe that effectively leverages the collective intelligence of open-source, smaller language models. Our framework is built upon four lightweight operations: (i) embedding: encode queries using a text embedding model; (ii) clustering: group queries based on their semantic similarity; (iii) scoring: scores each model's performance within each cluster; and (iv) voting: improve outputs via repeated sampling and voting. At inference time, each query is embedded and assigned to its nearest cluster. The top-performing model(s) within that cluster are selected to generate the response using the Self-Consistency or its multi-model variant. Remarkably, with 10 open-source models (~7B parameters each), the Avengers collectively outperforms GPT-4.1 on 10 out of 15 datasets (spanning mathematics, code, logic, knowledge, and affective tasks). In particular, it surpasses GPT-4.1 on mathematics tasks by 18.21% and on code tasks by 7.46%. Furthermore, the Avengers delivers superior out-of-distribution generalization, and remains robust across various embedding models, clustering algorithms, ensemble strategies, and values of its sole parameter--the number of clusters. We have open-sourced the code on GitHub: https://github.com/ZhangYiqun018/Avengers
Abstract:Fine-tuning for large language models (LLMs) typically requires substantial amounts of high-quality supervised data, which is both costly and labor-intensive to acquire. While synthetic data generation has emerged as a promising solution, existing approaches frequently suffer from factual inaccuracies, insufficient long-tail coverage, simplistic knowledge structures, and homogenized outputs. To address these challenges, we introduce GraphGen, a knowledge graph-guided framework designed for three key question-answering (QA) scenarios: atomic QA, aggregated QA, and multi-hop QA. It begins by constructing a fine-grained knowledge graph from the source text. It then identifies knowledge gaps in LLMs using the expected calibration error metric, prioritizing the generation of QA pairs that target high-value, long-tail knowledge. Furthermore, GraphGen incorporates multi-hop neighborhood sampling to capture complex relational information and employs style-controlled generation to diversify the resulting QA data. Experimental results on knowledge-intensive tasks under closed-book settings demonstrate that GraphGen outperforms conventional synthetic data methods, offering a more reliable and comprehensive solution to the data scarcity challenge in supervised fine-tuning. The code and data are publicly available at https://github.com/open-sciencelab/GraphGen.
Abstract:Large language models (LLMs) have shown promise in automating scientific hypothesis generation, yet existing approaches primarily yield coarse-grained hypotheses lacking critical methodological and experimental details. We introduce and formally define the novel task of fine-grained scientific hypothesis discovery, which entails generating detailed, experimentally actionable hypotheses from coarse initial research directions. We frame this as a combinatorial optimization problem and investigate the upper limits of LLMs' capacity to solve it when maximally leveraged. Specifically, we explore four foundational questions: (1) how to best harness an LLM's internal heuristics to formulate the fine-grained hypothesis it itself would judge as the most promising among all the possible hypotheses it might generate, based on its own internal scoring-thus defining a latent reward landscape over the hypothesis space; (2) whether such LLM-judged better hypotheses exhibit stronger alignment with ground-truth hypotheses; (3) whether shaping the reward landscape using an ensemble of diverse LLMs of similar capacity yields better outcomes than defining it with repeated instances of the strongest LLM among them; and (4) whether an ensemble of identical LLMs provides a more reliable reward landscape than a single LLM. To address these questions, we propose a hierarchical search method that incrementally proposes and integrates details into the hypothesis, progressing from general concepts to specific experimental configurations. We show that this hierarchical process smooths the reward landscape and enables more effective optimization. Empirical evaluations on a new benchmark of expert-annotated fine-grained hypotheses from recent chemistry literature show that our method consistently outperforms strong baselines.
Abstract:Hypothesis ranking is a crucial component of automated scientific discovery, particularly in natural sciences where wet-lab experiments are costly and throughput-limited. Existing approaches focus on pre-experiment ranking, relying solely on large language model's internal reasoning without incorporating empirical outcomes from experiments. We introduce the task of experiment-guided ranking, which aims to prioritize candidate hypotheses based on the results of previously tested ones. However, developing such strategies is challenging due to the impracticality of repeatedly conducting real experiments in natural science domains. To address this, we propose a simulator grounded in three domain-informed assumptions, modeling hypothesis performance as a function of similarity to a known ground truth hypothesis, perturbed by noise. We curate a dataset of 124 chemistry hypotheses with experimentally reported outcomes to validate the simulator. Building on this simulator, we develop a pseudo experiment-guided ranking method that clusters hypotheses by shared functional characteristics and prioritizes candidates based on insights derived from simulated experimental feedback. Experiments show that our method outperforms pre-experiment baselines and strong ablations.
Abstract:Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, in this paper, we propose ChemMLLM, a unified chemical multimodal large language model for molecule understanding and generation. Also, we design five multimodal tasks across text, molecular SMILES strings, and image, and curate the datasets. We benchmark ChemMLLM against a range of general leading MLLMs and Chemical LLMs on these tasks. Experimental results show that ChemMLLM achieves superior performance across all evaluated tasks. For example, in molecule image optimization task, ChemMLLM outperforms the best baseline (GPT-4o) by 118.9\% (4.27 vs 1.95 property improvement). The code is publicly available at https://github.com/bbsbz/ChemMLLM.git.
Abstract:Competitive programming benchmarks are widely used in scenarios such as programming contests and large language model assessments. However, the growing presence of duplicate or highly similar problems raises concerns not only about competition fairness, but also about the validity of competitive programming as a benchmark for model evaluation. In this paper, we propose a new problem -- similar question retrieval -- to address this issue. Due to the lack of both data and models, solving this problem is challenging. To this end, we introduce CPRet, a retrieval-oriented benchmark suite for competitive programming, covering four retrieval tasks: two code-centric (i.e., Text-to-Code and Code-to-Code) and two newly proposed problem-centric tasks (i.e., Problem-to-Duplicate and Simplified-to-Full), built from a combination of automatically crawled problem-solution data and manually curated annotations. Our contribution includes both high-quality training data and temporally separated test sets for reliable evaluation. In addition, we develop two task-specialized retrievers based on this dataset: CPRetriever-Code, trained with a novel Group-InfoNCE loss for problem-code alignment, and CPRetriever-Prob, fine-tuned for identifying problem-level similarity. Both models achieve strong results and are open-sourced for local use. Finally, we analyze LiveCodeBench and find that high-similarity problems inflate model pass rates and reduce differentiation, underscoring the need for similarity-aware evaluation in future benchmarks. Code and data are available at: https://github.com/coldchair/CPRet
Abstract:Machine learning-based interatomic potentials and force fields depend critically on accurate atomic structures, yet such data are scarce due to the limited availability of experimentally resolved crystals. Although atomic-resolution electron microscopy offers a potential source of structural data, converting these images into simulation-ready formats remains labor-intensive and error-prone, creating a bottleneck for model training and validation. We introduce AutoMat, an end-to-end, agent-assisted pipeline that automatically transforms scanning transmission electron microscopy (STEM) images into atomic crystal structures and predicts their physical properties. AutoMat combines pattern-adaptive denoising, physics-guided template retrieval, symmetry-aware atomic reconstruction, fast relaxation and property prediction via MatterSim, and coordinated orchestration across all stages. We propose the first dedicated STEM2Mat-Bench for this task and evaluate performance using lattice RMSD, formation energy MAE, and structure-matching success rate. By orchestrating external tool calls, AutoMat enables a text-only LLM to outperform vision-language models in this domain, achieving closed-loop reasoning throughout the pipeline. In large-scale experiments over 450 structure samples, AutoMat substantially outperforms existing multimodal large language models and tools. These results validate both AutoMat and STEM2Mat-Bench, marking a key step toward bridging microscopy and atomistic simulation in materials science.The code and dataset are publicly available at https://github.com/yyt-2378/AutoMat and https://huggingface.co/datasets/yaotianvector/STEM2Mat.
Abstract:While real-world applications increasingly demand intricate scene manipulation, existing instruction-guided image editing benchmarks often oversimplify task complexity and lack comprehensive, fine-grained instructions. To bridge this gap, we introduce, a large-scale benchmark specifically designed for complex instruction-guided image editing. CompBench features challenging editing scenarios that incorporate fine-grained instruction following, spatial and contextual reasoning, thereby enabling comprehensive evaluation of image editing models' precise manipulation capabilities. To construct CompBench, We propose an MLLM-human collaborative framework with tailored task pipelines. Furthermore, we propose an instruction decoupling strategy that disentangles editing intents into four key dimensions: location, appearance, dynamics, and objects, ensuring closer alignment between instructions and complex editing requirements. Extensive evaluations reveal that CompBench exposes fundamental limitations of current image editing models and provides critical insights for the development of next-generation instruction-guided image editing systems.