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Citation: Jizhu Zhou, Xiao Wei, Kaixue Wang. Deep Integration of Artificial Intelligence and Chemical Research: Applying the Fourth Paradigm and Evolving the Role of Chemists[J]. University Chemistry, ;2025, 40(12): 119-125. doi: 10.12461/PKU.DXHX202509003 shu

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

School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University, Shanghai 200240, China

Corresponding author: Xiao Wei, weixiao@sjtu.edu.cn
Received Date: 1 September 2025
Revised Date: 25 September 2025

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.
- High-throughput,
- Artificial intelligence,
- The fourth paradigm,
- The changing role of chemists,
- Innovative leaders
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