Xinming Wang (+15 Others) Chinese Academy of Sciences
Source
via TechRxiv
DOI: 10.36227/techrxiv.175459840.02185500/v1
Abstract
The advancement of LLM-based agents is redefining AI for Science (AI4S) by enabling autonomous scientific research. Prominent LLMs exhibited expertise across multiple domains, catalysing constructions of domain-specialised scientific agents. Nevertheless, the profound epistemic and methodological gaps between AI and the natural sciences still impede the systematic design, training, and validation of these agents. This survey bridges the existing gap by presenting an exhaustive blueprint for scientific agents, spanning systematic construction methodologies, targeted capability enhancement, and rigorous evaluations. Anchored in the canonical scientific workflow, this paper (i) pinpoints the overview of scientific agents, starting with the development from general-purpose agents to scientific agents driven by articulated goal-orientation, then subsequently advancing a comprehensive taxonomy that organises existing agents by construction strategy and capability scope, and (ii) introduces a two-tier progressive framework, from scientific agents contrustion from scratch to targeted capability enhancement, for realizing autonomous scientific research. It is our aspiration that this survey will serve as guidance for researchers across various domains, facilitating the systematic design of domain-specific scientific agents and stimulating further innovation in AI-driven scientific research. To support long-term progress, we curate a live repository (AWESOME_SCIENTIFIC_AGENT) that continuously aggregates emerging methods, benchmarks, and best practices.
