Department of Chemistry Seminar - AI molecular catalysis: Data, Intelligence and Modelling

Speaker: Prof. Sanzhong LUO  

Institution: Center of Basic Molecular Sciences, Department of Chemistry, Tsinghua University, Beijing, China

Host: Prof. Jianzhen YU

Co-host: Prof. Jianwei SUN

Abstract

Catalysis lies at the core of chemical synthesis, enabling ~80% of chemical production, with three Nobel Prizes awarded this century for breakthroughs in molecular catalysis. Yet despite revolutionary advances in experimental and computational capabilities, the research paradigm of molecular catalysis has remained largely unchanged for a century. In recent years, the rapid rise of big data and artificial intelligence (AI) technologies has opened a new chapter in materials science research, offering fresh opportunities for the transformative evolution and development of molecular catalysis. Drawing lessons from history, physical organic chemistry research—built on quantitative data—has established quantitative structure-activity relationship (QSAR) models using physical and mathematical approaches, providing insights and guidance for AI-driven molecular catalysis. This presentation will focus on AI-powered molecular catalysis research guided by the principles and strategies of physical organic chemistry. Key topics will include the development of the universal molecular descriptor SPOC, the construction of standardized databases on molecular catalysis, and the application of AI technologies in the discovery and optimization of novel reactions.