Olexandr Isayev, Ph.D.

Associate Professor; Carnegie Mellon University

Portrait of Olexandr Isayev

Olexandr Isayev, Ph.D., is an associate professor at Carnegie Mellon University where he leads the Isayev Laboratory for Machine Learning Studies, working at the intersection of theoretical chemistry, pharmaceutical sciences and computer science. The Isayev lab employs molecular simulations and artificial intelligence to solve difficult problems in chemistry. The lab uses both generative and predictive machine learning models for chemical and biological data and pioneered the development of the atomistic machine learning molecular potentials line ANI and AIMNet. The Isayev lab proposed a method called ReLeaSE (Reinforcement Learning for Structural Evolution) for generating chemical compounds and focused chemical libraries with desired physical, chemical, and/or bioactivity properties that is based on deep reinforcement learning.

Dr. Isayev’s honors and awards include the ACS Emerging Technology Award, Chemical Structure Association Trust Award and IBM–Löwdin memorial Fellowship.

Dr. Isayev earned bachelor of science and master of science degrees in chemistry from Oles Honchar Dnipro National University in Dnipro, Ukraine, a doctor of philosophy degree in chemistry from Jackson State University in Jackson, Miss. and completed postdoctoral work at Case Western Reserve University in Cleveland, Ohio.

Open Science Contributions

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