Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physics

Lianhao Zhou, Hongyi Ling, Cong Fu, Yepeng Huang, Michael Sun, Wendi Yu, Xiaoxuan Wang, Xiner Li, Xingyu Su, Junkai Zhang, Xiusi Chen, Chenxing Liang, Xiaofeng Qian, Heng Ji, Wei Wang, Marinka Zitnik, Shuiwang Ji

Abstract: Computing has long served as a cornerstone of scientific discovery. Recently, a paradigm shift has emerged with the rise of large language models (LLMs), introducing autonomous systems, referred to as agents, that accelerate discovery across varying levels of autonomy. These language agents provide a flexible and versatile framework that orchestrates interactions with human scientists, natural language, computer language and code, and physics. This paper presents our view and vision of LLM-based scientific agents and their growing role in transforming the scientific discovery lifecycle, from hypothesis discovery, experimental design and execution, to result analysis and refinement. We critically examine current methodologies, emphasizing key innovations, practical achievements, and outstanding limitations. Additionally, we identify open research challenges and outline promising directions for building more robust, generalizable, and adaptive scientific agents. Our analysis highlights the transformative potential of autonomous agents to accelerate scientific discovery across diverse domains.

External IDs:dblp:journals/corr/abs-2510-09901