Olexandr Isayev

Olexandr Isayev is the Carl and Amy Jones Professor of Chemistry at the Department of Chemistry, Carnegie Mellon University (CMU), within the Mellon College of Science. He holds affiliate roles at the Scott Institute for Energy Innovation and the CMU-Pitt Computational Biology Program. His research focuses on applying artificial intelligence (AI), machine learning (ML), and computational chemistry to solve complex problems in drug discovery, materials science, and quantum mechanics. Notable collaborations include work with the CMU Cloud Lab and the development of the AIMNet2 molecular potential.

Education: Postdoctoral Fellow at Case Western Reserve University (2009–2012), PhD in Theoretical Chemistry from Jackson State University (2008), M.S. in Chemistry from Dnepropetrovsk National University (2002).

His research interests span generative AI for molecular design, ML-driven chemical intuition, and autonomous experimental platforms. Key achievements include groundbreaking work on universal ML potentials for quantum mechanics and GenAI methods for inverse molecular design. Awards include the Scialog Fellowship (2023) and NVIDIA GPU Computing Award (2014). Future goals aim to advance 'Chemical Intelligence' by integrating AI with expert decision-making frameworks.

Awards:

• Scialog Fellow (2023)
• ACS Emerging Technology Award (2017, 2014)
• Eshelman Institute for Innovation Award (2016)

Labs/Teams: Directs the Isayev Lab, which pioneers AI-driven molecular discovery through synergies between automated experiments and ML agents.