arXiv:2508.14111cs.LG2025-08综述被引 89

AI从辅助工具进化为能自主科研的智能体,开启科学发现新范式。

From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discovery

  • 以大模型为核心,构建可自主提出假说、设计实验的科研智能体
  • 提炼出五项科学自主能力,建立四阶段动态科研流程框架
  • 覆盖生命、化学、材料、物理领域,适合科研自动化方向研究者

人工智能正重塑科学发现,从专用计算工具演变为具备完整科研自主性的智能体。本文将‘智能体科学’(Agentic Science)定位为人工智能赋能科学的核心阶段,其中AI系统由部分协助转向全面科研主导。得益于大语言模型、多模态系统与集成研究平台,智能体展现出假说生成、实验设计、执行、分析及迭代优化等行为,这些曾被视为人类独有的科研能力。本综述聚焦生命科学、化学、材料科学与物理学领域的自主科学发现,通过整合过程导向、自主性导向与机制导向三类视角,构建涵盖基础能力、核心流程与领域应用的统一框架。基于此框架,本文(1)梳理人工智能赋能科学的演进路径;(2)识别支撑科学自主性的五大核心能力;(3)建模发现为动态四阶段工作流;(4)综述各领域应用进展;(5)提炼关键挑战与未来机遇。该研究系统化整合了自主科学发现的领域知识,确立‘智能体科学’为推动人工智能驱动研究的结构化范式。

原文摘要 · Abstract (English)

Artificial intelligence (AI) is reshaping scientific discovery, evolving from specialized computational tools into autonomous research partners. We position Agentic Science as a pivotal stage within the broader AI for Science paradigm, where AI systems progress from partial assistance to full scientific agency. Enabled by large language models (LLMs), multimodal systems, and integrated research platforms, agentic AI shows capabilities in hypothesis generation, experimental design, execution, analysis, and iterative refinement -- behaviors once regarded as uniquely human. This survey provides a domain-oriented review of autonomous scientific discovery across life sciences, chemistry, materials science, and physics. We unify three previously fragmented perspectives -- process-oriented, autonomy-oriented, and mechanism-oriented -- through a comprehensive framework that connects foundational capabilities, core processes, and domain-specific realizations. Building on this framework, we (i) trace the evolution of AI for Science, (ii) identify five core capabilities underpinning scientific agency, (iii) model discovery as a dynamic four-stage workflow, (iv) review applications across the above domains, and (v) synthesize key challenges and future opportunities. This work establishes a domain-oriented synthesis of autonomous scientific discovery and positions Agentic Science as a structured paradigm for advancing AI-driven research.

智能体科学AI for Science科研自动化大模型

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。