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arXiv 2602.18008cs.LGcs.AIcs.CL
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LLM 是否准备好进行神经集成机制建模?一个基准测试与智能体框架

Are LLMs Ready for Neural-integrated Mechanistic Modeling? A Benchmark and Agentic Framework

University of Virginia(弗吉尼亚大学)

Zihan Guan, Rituparna Datta, Mengxuan Hu, Shunshun Liu, Aiying Zhang, Prasanna Balachandran, Sheng Li, Anil Vullikanti

AI总结:

本文提出神经集成机制建模(NIMM)基准测试,评估大语言模型在三个科学领域构建神经集成机制模型的能力,并设计树引导的智能体框架 NIMMGen,通过分支级搜索和原子模型细化显著提升搜索稳定性和解质量。

摘要:

大语言模型(LLM)在从数据构建机制模型方面显示出潜力。然而,现有评估主要关注简化设置,未能捕捉真实世界科学建模的复杂性。在实践中,此类建模通常涉及神经集成公式,其中机制模型组件和神经网络组件共同构建,导致搜索空间显著复杂化。受此差距驱动,我们引入了神经集成机制建模(NIMM)基准测试,该基准测试评估 LLM 生成的神经集成机制模型在三个科学领域上的表现。在 NIMM 上的实验表明,现有基于 LLM 的方法难以有效探索这一复杂空间,导致搜索稳定性和解质量有限。为应对这一挑战,我们提出了 NIMMGen,一种树引导的智能体框架,通过分支级搜索实现多样化探索,并通过原子模型细化改进解。大量实验表明,NIMMGen 在 NIMM 上达到了最先进的性能,显著提升了搜索稳定性和解质量。

英文摘要:

Large language models (LLMs) have shown promise in constructing mechanistic models from data. However, existing evaluations largely focus on simplified settings and fail to capture the complexity of real-world scientific modeling. In practice, such modeling often involves neural-integrated formulations, where a mechanistic model component and a neural network component are jointly constructed, leading to a significantly more complex search space. Motivated by this gap, we introduce the Neural-Integrated Mechanistic Modeling (NIMM) benchmark, which evaluates LLM-generated neural-integrated mechanistic models across three scientific domains. Experiments on NIMM reveal that existing LLM-based approaches struggle to effectively explore this complex space, resulting in limited search stability and solution quality. To address this challenge, we propose NIMMGen, a tree-guided agentic framework that enables diversified exploration via branch-level search and improves solutions through atomic model refinement. Extensive experiments demonstrate that NIMMGen achieves state-of-the-art performance on NIMM, significantly improving search stability and solution quality.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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