Olexandr Isayev

Olexandr Isayev is the Carl and Amy Jones Professor of Chemistry at Carnegie Mellon University's Department of Chemistry within the Mellon College of Science. His research focuses on machine learning applications in chemistry, including generative AI for molecular design and quantum mechanics modeling. He holds courtesy appointments in computational biology and molecular biophysics programs.

Education: Ph.D. in Theoretical Chemistry from Jackson State University (2008), M.S. from Dnepropetrovsk National University (2002), and postdoctoral training at Case Western Reserve University (2009–2012). His career includes roles at the University of North Carolina and the US Army Engineering Research and Development Center.

Research emphasizes AI-driven molecular discovery, developing universal molecular potentials (e.g., AIMNet2), and automating experimental cycles via cloud computing. Collaborations include work at HITS (Heidelberg Institute for Theoretical Studies) with groups like CCC and MBM.

Awards include the Scialog Fellowship (2023), ACS Emerging Technology Awards (2017, 2014), and NVIDIA GPU Computing Award (2014). His lab's future goals aim to create 'Chemical Intelligence' systems that autonomously design experiments and synthesize molecules beyond human intuition.