SciToolAgent:一个以知识图驱动的科学代理,用于多工具集成
Keyan Ding1,2, Jing Yu2,3, Junjie Huang2
1College of Computer Science and Technology, Zhejiang University, Hangzhou, China.
Nature computational science
|August 20, 2025
概括
SciToolAgent使用知识图自动化了生物,化学和材料科学中的数百种科学工具. 这种大型语言模型驱动的代理使复杂的研究工具可供所有科学家使用.
科学领域:
- 计算生物学是一种计算生物学.
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
背景情况:
- 科学研究越来越依赖于专门的计算工具,需要大量的领域专业知识.
- 大型语言模型 (LLM) 显示了工具自动化的潜力,但在为复杂的工作流程编排多个工具方面存在困难.
研究的目的:
- 介绍SciToolAgent,一个由LLM驱动的代理,旨在自动化数百个跨不同学科的科学工具.
- 为了实现复杂的科学工作流程的智能工具选择和执行.
主要方法:
- SciToolAgent使用科学工具知识图表进行基于图表的检索增强生成.
- 集成了一个全面的安全检查模块,以确保负责任和道德的工具使用.
主要成果:
- SciToolAgent成功地自动化了生物,化学和材料科学领域的数百种科学工具.
- 对策定基准的评估表明SciToolAgent的表现优于现有方法.
- 案例研究表明,蛋白质工程,化学反应性预测,化学合成和MOF查中的复杂工作流程的自动化.
结论:
- SciToolAgent有效地自动化复杂的科学工作流程,提高了对先进研究工具的可访问性.
- 代理人弥合了专家和非专家在利用复杂的计算资源方面的差距.
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