Mathematics in action: from pandemic to drug discovery

Guo-Wei Wei, Michigan State University 

Mathematics underpins fundamental theories in physics such as quantum mechanics, general relativity, and quantum field theory. Nonetheless, its success in modern biology, namely cellular biology, molecular biology, chemical biology, genomics, and genetics, has been quite limited. Artificial intelligence (AI) has fundamentally changed the landscape of science, engineering, and technology in the past decade and holds a great future for discovering the rules of life. However, AI-based biological discovery encounters challenges arising from the intricate complexity, high dimensionality, nonlinearity, and multiscale biological systems. We tackle these challenges by a mathematical AI paradigm. We have introduced persistent cohomology, persistent spectral graphs, persistent path Laplacians, persistent sheaf Laplacians, and evolutionary de Rham-Hodge theory to significantly enhance AI's ability to tackle biological challenges. Using our mathematical AI approaches, my team has been the top winner in D3R Grand Challenges, a worldwide annual competition series in computer-aided drug design and discovery for years. By further integrating mathematical AI with millions of genomes isolated from patients, we discovered the mechanisms of SARS-CoV-2 evolution and accurately forecast emerging dominant SARS-CoV-2 variants months in advance.

About the speaker:

Guowei Wei has pioneered novel computational methods that integrate profound mathematical structures with deep learning, leading to victories in drug design competitions and the discovery of SARS-CoV-2 evolutionary mechanisms. He has earned numerous awards and honors, including the fellowship of AIMBE. In addition, he collaborates with premier pharmaceutical companies on drug discovery.  Dr. Wei has served extensively on various national and international panels, committees, and journal editorships. Many of his former trainees now hold faculty positions in research universities worldwide. Wei received his doctorate from the University of British Columbia and currently holds the position of MSU Foundation Professor of Mathematics with courtesy position in departments of Electrical and Computer Engineering, and Biochemistry and Molecular Biology at Michigan State University.