arXiv:2511.07262cs.AIcs.CE2025-11被引 17

AI agents协作设计科学机器学习新方法,误差降低四个数量级。

AgenticSciML: Collaborative Multi-Agent Systems for Emergent Discovery in Scientific Machine Learning

  • 10个专业AI agent通过辩论与进化搜索协同优化模型架构
  • 在物理信息学习任务中误差比人工方法低至1/10000
  • 自动生成混合专家、分解PINNs等全新算法,突破知识库限制

科学机器学习(SciML)融合数据驱动推断与物理建模,解决科学工程中的复杂问题。然而,其架构设计、损失函数构造和训练策略仍依赖专家经验,需大量实验与领域洞察。本文提出AgenticSciML,一个由十余个专用AI智能体协作的系统,通过结构化推理与迭代演化,共同提出、评估并改进SciML解决方案。该框架结合结构化辩论、检索增强的方法记忆和集成引导的进化搜索,使智能体能够生成并检验关于模型架构与优化过程的新假设。在物理信息学习与算子学习任务中,该系统发现的方法相较单智能体及人工设计基准,误差降低最高达四个数量级。智能体还提出了自适应混合专家架构、基于分解的PINNs以及物理信息算子学习模型等未显式存在于知识库中的创新策略。结果表明,AI智能体间的协作推理可催生方法论层面的涌现创新,为科学计算中可扩展、透明且自主的发现提供新路径。

原文摘要 · Abstract (English)

Scientific Machine Learning (SciML) integrates data-driven inference with physical modeling to solve complex problems in science and engineering. However, the design of SciML architectures, loss formulations, and training strategies remains an expert-driven research process, requiring extensive experimentation and problem-specific insights. Here we introduce AgenticSciML, a collaborative multi-agent system in which over 10 specialized AI agents collaborate to propose, critique, and refine SciML solutions through structured reasoning and iterative evolution. The framework integrates structured debate, retrieval-augmented method memory, and ensemble-guided evolutionary search, enabling the agents to generate and assess new hypotheses about architectures and optimization procedures. Across physics-informed learning and operator learning tasks, the framework discovers solution methods that outperform single-agent and human-designed baselines by up to four orders of magnitude in error reduction. The agents produce novel strategies -- including adaptive mixture-of-expert architectures, decomposition-based PINNs, and physics-informed operator learning models -- that do not appear explicitly in the curated knowledge base. These results show that collaborative reasoning among AI agents can yield emergent methodological innovation, suggesting a path toward scalable, transparent, and autonomous discovery in scientific computing.

科学计算多智能体生成式模型自动化发现

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