How AI is Revolutionizing Chemistry Research

How AI is Revolutionizing Chemistry Research
Date & Time: 
Friday, March 25, 2022 - 09:00 to 10:00
Guo-Wei Wei, Michigan State University
Hosted via Zoom

Zoom ID: 984 6384 2049
Passcode: 402887
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Artificial intelligence (AI) has fundamentally changed the landscape of science, technology, industry, and social media in the past few years. It is one of the most transformative technologies and promises the fourth industrial revolution. AI is regarded as the fourth method of scientific research following experiments, theoretical models, and computer simulations. It holds a great future for discovering new drugs, new materials, new catalysis, etc. However, the full potential of AI for chemistry is yet to be unfolded. I will present an elementary introduction to important machine learning/deep learning algorithms, including regression, classification, clustering, and dimensionality reduction. Additionally, I will discuss some of the most powerful AI techniques in chemistry, including AlphaFold2, Transformers, autoencoders, and generative network complexes. Example applications of AI to drug discovery and SARS-CoV-2 will be presented.


Guo-Wei Wei earned his Ph.D. degree from the University of British Columbia in 1996. He was awarded a postdoctoral fellowship from the NSERC of Canada to pursue his postdoctoral work at the University of Houston. In 1998, he joined the faculty of the National University of Singapore and was promoted to Associate Professor in 2001. In 2002, he relocated to Michigan State University, where he is an MSU Foundation Professor of Mathematics, Electrical and Computer Engineering, and Biochemistry and Molecular Biology. His current research interests include mathematical biosciences, deep learning, drug discovery, and computational geometry, topology, and graph. He has advised over a hundred of students, postdocs, and visiting scientists. Dr. Wei has served extensively in a wide variety of national and international panels, committees, and journal editorships.

Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai