From Automation to Autonomy: A Survey on Large Language Models in Scientific Discovery

Large Language Models (LLMs) are catalyzing a paradigm shift in scientific discovery, evolving from task-specific automation tools into increasingly autonomous agents and fundamentally redefining research processes and human-AI collaboration. This survey systematically charts this burgeoning field, placing a central focus on the changing roles and escalating capabilities of LLMs in science. Through the lens of the scientific method, we introduce a foundational three-level taxonomy-Tool, Analyst, and Scientist-to delineate their escalating autonomy and evolving responsibilities within the research lifecycle. We further identify pivotal challenges and future research trajectories such as robotic automation, self-improvement, and ethical governance. Overall, this survey provides a conceptual architecture and strategic foresight to navigate and shape the future of AI-driven scientific discovery, fostering both rapid innovation and responsible advancement. Github Repository:this https URL.

@article{zheng2025_2505.13259,
  title={ From Automation to Autonomy: A Survey on Large Language Models in Scientific Discovery },
  author={ Tianshi Zheng and Zheye Deng and Hong Ting Tsang and Weiqi Wang and Jiaxin Bai and Zihao Wang and Yangqiu Song },
  journal={arXiv preprint arXiv:2505.13259},
  year={ 2025 }
}