Artificial intelligence (AI), with its powerful capabilities in data analysis and pattern recognition, is rapidly becoming a driving force in transforming chemical research and education. In recent years, advances in computational power and data storage have enabled AI to demonstrate revolutionary potential across diverse areas such as molecular synthesis, materials design, drug development, environmental monitoring, and green chemistry. AI not only significantly improves research efficiency and innovation speed but also advances laboratory automation and the modernization of chemical education.

Recently, Professor Haonan Peng’s team at Shaanxi Normal University published a comprehensive review in University Chemistry, systematically summarizing the representative applications and cutting-edge developments of AI in chemistry. The article covers AI-enabled breakthroughs in synthetic chemistry and materials science—such as new material screening and performance prediction—as well as in drug discovery and design, including molecular activity prediction and retrosynthetic analysis. It also highlights AI applications in environmental and green chemistry, including pollutant behavior simulation and the development of new energy materials, and in chemical education, such as personalized learning and smart classrooms. In addition, the authors introduce the latest practical cases of AI-driven automated chemical laboratories and robotic chemists, showcasing AI’s end-to-end capabilities from theoretical computation to autonomous experimentation. The review concludes with strategic recommendations—such as promoting interdisciplinary collaboration, building high-quality shared datasets, integrating AI-focused courses, and establishing ethical guidelines—to provide a clear roadmap for the deep integration of AI and chemistry.

First Author: Liu Yifan, master’s student, Shaanxi Normal University

Correspondence Author: Prof. Peng Haonan, Shaanxi Normal University

Full Text Link: https://www.dxhx.pku.edu.cn/CN/10.12461/PKU.DXHX202405182