AI辅助开启化学的新篇章——人工智能在化学领域的应用与发展综述

doi:10.12461/PKU.DXHX202405182

Abstract

Abstract: This paper explores the application of artificial intelligence (AI) in the field of chemistry and the revolutionary changes it brings. By leveraging AI's powerful data analysis and pattern recognition capabilities, it is transforming traditional chemical research methodologies, achieving breakthroughs in areas ranging from molecular synthesis to drug discovery. Specific case studies illustrate AI’s role in accelerating the discovery of new materials, enabling autonomous chemical laboratory operations, and advancing personalized chemistry education. Additionally, AI’s applications in environmental and green chemistry demonstrate its potential in pollutant behavior analysis and the development of new energy technologies. The paper emphasizes the importance of interdisciplinary collaboration, data sharing, and the introduction of AI courses to fully harness AI's potential in chemistry, thereby advancing scientific research.

Key words: Artificial Intelligence, Chemistry, Education, Synthetic Chemistry, Green Chemistry

Yifan Liu, Haonan Peng. AI-Assisted New Era in Chemistry: A Review of the Application and Development of Artificial Intelligence in Chemistry[J].University Chemistry, 2025, 40(7): 189-199.

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AI-Assisted New Era in Chemistry: A Review of the Application and Development of Artificial Intelligence in Chemistry

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