“Artificial Intelligence (AI) Solutions for Computational Chemistry and Organic Chemistry Tasks”
Olexandr Isayev | Carl and Amy Jones Professor of Chemistry | Carnegie Mellon University
In this talk, we will provide an overview of the latest developments in machine learning and AI methods and application to the problem of drug discovery and molecular design at Isayev’s Lab at CMU. We identify several areas where existing methods have the potential to accelerate computational chemistry research and disrupt more traditional approaches. First, we will present a deep learning model that approximates the solution of the Schrodinger equation. Focusing on parametrization for drug-like organic molecules and proteins, we have developed a single ‘universal’ model, which is highly accurate compared to reference quantum mechanical calculations at speeds 10^6 faster. Second, we created a novel ML-guided materials discovery platform combining synergistic innovations in automated flow synthesis, reinforcement learning-guided agents, and generative AI.
Guest Lecturer: Olexandr Isayev, Carl and Amy Jones Professor of Chemistry, Carnegie Mellon University
In 2008, Olexandr received his Ph.D. in computational chemistry. He was a Postdoctoral Research Fellow at Case Western Reserve University and a scientist at the government research lab. Before CMU, he was a faculty at UNC Eshelman School of Pharmacy, the University of North Carolina at Chapel Hill. Olexandr is a 2023 Scialog Fellow and Associate Editor for the ACS Journal of Chemical Information and Modeling. The research in his lab focuses on connecting artificial intelligence (AI) with chemical sciences.
