Dr. Olexandr Isayev

Professor

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Biography

Olexandr Isayev is the Carl Amy Jones Professor of Interdisciplinary Science at Carnegie Mellon University. His research bridges theoretical chemistry, pharmaceutical sciences, and computer science, particularly through the application of molecular simulations and artificial intelligence. He focuses on developing machine learning models to solve complex chemistry problems, including those related to quantum mechanics. His lab has pioneered the use of generative AI methods to address the inverse design problem in molecular discovery, showcasing the capability of AI to replicate expert chemists' decision-making skills. His innovative approaches have enabled the design of small-molecule inhibitors, verifying the effectiveness of AI in drug discovery. He has held various academic appointments, including Associate Editor of the Journal of Chemical Information Modeling and faculty roles at Case Western Reserve University and the University of North Carolina at Chapel Hill. Isayev's expertise has been recognized through numerous awards, including fellowships and distinctions in technological innovation.

Research Interests

Experience

Carl Amy Jones Professor

2024-01-01 — Present

Carnegie Mellon University • Pittsburgh, PA

Carl Amy Jones Professor of Interdisciplinary Science.

Associate Professor

2023-01-01 — 2024-01-01

Carnegie Mellon University • Pittsburgh, PA

Associate Professor role focusing on advanced research.

Assistant Professor

2020-01-01 — 2023-01-01

Carnegie Mellon University • Pittsburgh, PA

Assistant Professor duties in interdisciplinary studies.

Research Assistant Professor

2017-01-01 — 2019-01-01

UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill • Chapel Hill, NC

Conducted research in pharmacist education and science.

Senior Fellow

2016-01-01 — 2016-12-31

Institute for Pure & Applied Mathematics, University of California, Los Angeles • Los Angeles, CA

Served as a senior fellow contributing to mathematical assessments.

Research Scientist

2013-01-01 — 2016-12-31

UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill • Chapel Hill, NC

Performed significant research in pharmacy practices.

Senior Scientist

2012-01-01 — 2013-12-31

Army Engineering Research Development Center • Vicksburg, MS

Led major research initiatives for government projects.

Awards

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Scialog Fellow

2023-01-01
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ACS Emerging Technology Award

2017-01-01
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Eshelman Institute Innovation Award

2014-01-01
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Chemical Structure Association Trust Award

2015-01-01
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NVIDIA GPU Computing Award

2014-01-01
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IBM-Löwdin Memorial Fellowship

2009-01-01

Requirements for Carnegie Mellon University

Doctorate Program
Requirements
GPA Requirement
Required:3.5
GRE General
Verbal
Required:158
Quantitative
Required:149
Analytical Writing
Required:4
Overall
Required:4
Prerequisites
Bachelor's degree in Psychology or related field Research experience/publications
Application Checklist
  • Online application
  • Statement of Purpose
  • Three letters of recommendation
  • Transcripts
  • GRE scores (optional but reported in profile)
  • English Proficiency (TOEFL/IELTS/Duolingo)
Specialization Notes

Admission is extremely competitive with no strict GPA cut-offs; holistic review is used.