让AI像科学家一样自主发现科学方程,自动试错优化。
SR-Scientist: Scientific Equation Discovery With Agentic AI
- AI自主写代码分析数据、实现方程并评估效果
- 在4个学科数据集上比基线提升6%至35%
- 适合需要自动化方程发现的科研人员
大语言模型(LLMs)近年被用于科学方程发现,依赖其内嵌科学知识生成假设。但现有方法通常仅将LLM当作搜索算法中的方程提出者。本文提出SR-Scientist框架,将LLM升级为自主的AI科学家:可编写代码分析数据、实现方程、提交评估并根据实验反馈优化。我们封装代码解释器为数据分析与方程评估工具集,使代理在长周期内利用这些工具自主优化,无需人工定义流程。实验证明,SR-Scientist在涵盖四个科学领域的数据集上,相比基线方法绝对提升6%至35%。此外,方法对噪声鲁棒,所发现方程具备良好外推性与符号准确性。我们还构建端到端强化学习框架以进一步增强代理能力。
原文摘要 · Abstract (English)
Recently, Large Language Models (LLMs) have been applied to scientific equation discovery, leveraging their embedded scientific knowledge for hypothesis generation. However, current methods typically confine LLMs to the role of an equation proposer within search algorithms like genetic programming. In this paper, we present SR-Scientist, a framework that elevates the LLM from a simple equation proposer to an autonomous AI scientist that writes code to analyze data, implements the equation as code, submits it for evaluation, and optimizes the equation based on experimental feedback. Specifically, we wrap the code interpreter into a set of tools for data analysis and equation evaluation. The agent is instructed to optimize the equation by utilizing these tools over a long horizon with minimal human-defined pipelines. Empirical results show that SR-Scientist outperforms baseline methods by an absolute margin of 6% to 35% on datasets covering four science disciplines. Additionally, we demonstrate our method's robustness to noise, the generalization of the discovered equations to out-of-domain data, and their symbolic accuracy. Furthermore, we develop an end-to-end reinforcement learning framework to enhance the agent's capabilities.
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