大学化学 >> 2025, Vol. 40 >> Issue (12): 119-125.doi: 10.12461/PKU.DXHX202509003

教学研究与改革 上一篇    下一篇

人工智能与化学研究的深度融合——第四范式的应用与化学家的进化

周纪竹, 魏霄, 王开学   

  1. 上海交通大学化学化工学院, 上海 200240
  • 收稿日期:2025-09-01 录用日期:2025-09-25 发布日期:2025-12-27
  • 通讯作者: 魏霄 E-mail:weixiao@sjtu.edu.cn Xiao Wei
  • 基金资助:
    湖南省普通本科高校教学改革研究项目(202401000479,HNJG-20231644)；湖南省学位与研究生教学改革研究项目(2023JGSZ055)；2024年湖南省大学生创新创业训练计划项目基金资助项目(2024223)

Deep Integration of Artificial Intelligence and Chemical Research: Applying the Fourth Paradigm and Evolving the Role of Chemists

Jizhu Zhou, Xiao Wei, Kaixue Wang   

  1. School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China
  • Received:2025-09-01 Accepted:2025-09-25 Published:2025-12-27
  • Contact: Xiao Wei E-mail:weixiao@sjtu.edu.cn

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摘要： 人工智能技术的迅猛发展及自动化技术的应用，在化学研究领域引起了研究范式的变化。以高通量技术提供的海量数据为基础的第四范式型科研逐渐在预测、合成、分析等领域投入应用。数字化虚拟实验、高通量筛选、智能识别分析等新型科研方式的运用与自动化实验室的构建，可以有效降低研究的时间与经济成本，显著提升研究效率。第四范式在化学研究领域的应用，引发了化学家从化学劳工向“创新领导者”角色的进化。本文以化学反应预测、化学合成、分析化学等为例，详细阐述第四范式型科研在化学研究领域的应用模式，分析了在该模式下化学家任务与角色的转变，并对时代背景下高等化学教育中AI赋能的教学改革、新型化学家的培养所面临的挑战等问题进行了思考。

关键词: 高通量技术, 人工智能, 第四范式, 化学家角色转变, 创新领导者

Abstract: The rapid advancement of artificial intelligence (AI) and automation has transformed the way chemistry is researched. Data-driven scientific research, also known as the “fourth paradigm”, is now being applied to reaction prediction, chemical synthesis and analytical chemistry. Digital simulations, high-throughput virtual screening and AI-assisted analysis, along with automated laboratories, reduce both time and economic costs while significantly improving efficiency. This shift elevates chemists from “chemical laborer” to “innovative leaders”. This article examines the application of the fourth paradigm in chemistry, using examples from reaction prediction, synthesis and analytical chemistry. It discusses the evolving roles and responsibilities of chemists within this framework and explores the challenges of chemical education, including AI-integrated teaching reforms and the training of future chemists.

Key words: High-throughput, Artificial intelligence, The fourth paradigm, The changing role of chemists, Innovative leaders