Kavli Affiliate: Xiang Zhang
| First 5 Authors: Jiaqi Wei, Jiaqi Wei, , ,
| Summary:
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.
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