Dr. Olexandr Isayev

Biography

Olexandr Isayev is the Carl Amy Jones Professor at Carnegie Mellon University, focusing on interdisciplinary science and chemistry. His research centers on theoretical computational chemistry, integrating advanced computational methods with machine learning and cheminformatics. The Isayev lab is dedicated to advancing drug discovery through computer-aided molecular design and materials informatics. The research specifically employs molecular simulations and artificial intelligence (AI) to tackle complex challenges in chemistry, particularly in speeding up molecular discovery by combining AI with informatics and high-throughput quantum chemistry techniques. Isayev’s work emphasizes the development of generative predictive machine learning models capable of processing chemical and biological data. His interests extend to the application of these technologies in emerging energy technologies and public policy regulation relating to energy production and climate.

Research Interests