Isayev Lab
Olexandr Isayev

Olexandr Isayev

Principal Investigator

olexandr@cmu.edu ORCID Google Scholar GitHub LinkedIn

Research Areas

Machine Learning Computational Chemistry Neural Network Potentials Generative Molecular Design Reaction Prediction Automated Experimentation

Biography

Olexandr Isayev is the Carl and Amy Jones Professor in Interdisciplinary Science at Carnegie Mellon University, with appointments in the Department of Chemistry and the Department of Materials Science & Engineering. He leads a research group focused on developing machine learning methods for computational chemistry and materials science.

His research sits at the intersection of artificial intelligence, quantum chemistry, and automated experimentation, with the goal of accelerating molecular discovery and design for applications in drug discovery, materials science, and catalysis.

Education

  • Postdoctoral Fellow, Case Western Reserve University (2009–2012) Advisor: Carlos E. Crespo-Hernández

  • Ph.D. in Theoretical Chemistry, Jackson State University, Mississippi (2008) Advisor: Jerzy Leszczynski

  • M.S. in Chemistry, summa cum laude, Dnipro National University, Ukraine (2002)

Academic Positions

  • Carl and Amy Jones Professor in Interdisciplinary Science, Carnegie Mellon University (2024–Present) Appointments in Chemistry and Materials Science & Engineering

  • Associate Professor, Department of Chemistry, Carnegie Mellon University (2023–2024)

  • Assistant Professor, Department of Chemistry, Carnegie Mellon University (2020–2023)

  • Research Assistant Professor, UNC Eshelman School of Pharmacy (2017–2019)

  • Research Scientist, UNC Eshelman School of Pharmacy (2013–2016)

  • Sr. Scientist, US Army Engineering Research & Development Center (2012–2013)

Research Interests

  • Machine Learning for Chemistry: Developing deep learning architectures for molecular property prediction, reaction prediction, and synthesis planning
  • Neural Network Potentials: Creating accurate and transferable machine learning force fields for molecular simulations
  • Generative Molecular Design: Using AI to design novel molecules with desired properties
  • Reaction Prediction: Predicting chemical reactivity and synthesis routes
  • Automated Experimentation: Integrating machine learning with robotic platforms for autonomous chemical discovery

Awards & Honors

  • Scialog Fellow (2023)
  • Air Force Research Laboratory AI Grand Challenge Winner (2022)
  • Nature Communications Editors’ Choice (2021)
  • ACS Emerging Technology Award (2017, 2014)
  • Chemical Structure Association Trust Award (2015)

Research Impact

  • Publications: 160+
  • Citations: 15,000+
  • h-index: 58

Professional Service

  • Associate Editor, Journal of Chemical Information and Modeling, ACS (current)
  • Editorial Board Member, Machine Learning: Science and Technology
  • Organizer, Machine Learning in Chemical Sciences workshops

Contact

Office: Mellon Institute, Room 511A 4400 Fifth Avenue Pittsburgh, PA 15213

Phone: 412-268-3140 Email: olexandr@cmu.edu

For a complete list of publications, please visit the Publications page or Google Scholar.

Publications (29)

Crowdsourced mapping extends the target space of kinase inhibitors

Anna Cichonska, Balaguru Ravikumar, Robert J Allaway, Sungjoon Park, Fangping Wan, Olexandr Isayev, Shuya Li, Michael Mason, Andrew Lamb, Ziaurrehman Tanoli, Minji Jeon, Sunkyu Kim, Mariya Popova, Stephen Capuzzi, Jianyang Zeng, Kristen Dang, Gregory Koytiger, Jaewoo Kang, Carrow I. Wells, Timothy M. Willson, The IDG-DREAM Drug-Kinase Binding Prediction Challenge Consortium, Tudor I. Oprea, Avner Schlessinger, David H. Drewry, Gustavo Stolovitzky, Krister Wennerberg, Justin Guinney, Tero Aittokallio

Unpublished (2020)

Preprint
DOI

Crowdsourced mapping of unexplored target space of kinase inhibitors

Anna Cichońska, Balaguru Ravikumar, Robert J. Allaway, Fangping Wan, Sungjoon Park, Olexandr Isayev, Shuya Li, Michael Mason, Andrew Lamb, Ziaurrehman Tanoli, Minji Jeon, Sunkyu Kim, Mariya Popova, Stephen Capuzzi, Jianyang Zeng, Kristen Dang, Gregory Koytiger, Jaewoo Kang, Carrow I. Wells, Timothy M. Willson, The IDG-DREAM Drug-Kinase Binding Prediction Challenge Consortium, User oselot, Mehmet Tan, Team N121, Chih-Han Huang, Edward S. C. Shih, Tsai-Min Chen, Chih-Hsun Wu, Wei-Quan Fang, Jhih-Yu Chen, Ming-Jing Hwang, Team Let_Data_Talk, Xiaokang Wang, Marouen Ben Guebila, Behrouz Shamsaei, Sourav Singh, User thinng, Thin Nguyen, Team KKT, Mostafa Karimi, Di Wu, Zhangyang Wang, Yang Shen, Team Boun, Hakime Öztürk, Elif Ozkirimli, Arzucan Özgür, Team KinaseHunter, Hansaim Lim, Lei Xie, Team AmsterdamUMC-KU-team, Georgi K. Kanev, Albert J. Kooistra, Bart A. Westerman, Team DruginaseLearning, Panagiotis Terzopoulos, Konstantinos Ntagiantas, Christos Fotis, Leonidas Alexopoulos, Team KERMIT-LAB - Ghent University, Dimitri Boeckaerts, Michiel Stock, Bernard De Baets, Yves Briers, Team QED, Yunan Luo, Hailin Hu, Jian Peng, Team METU_EMBLEBI_CROssBAR, Tunca Dogan, Ahmet S. Rifaioglu, Heval Atas, Rengul Cetin Atalay, Volkan Atalay, Maria J. Martin, Team DMIS_DK, Minji Jeon, Junhyun Lee, Seongjun Yun, Bumsoo Kim, Buru Chang, Team AI Winter is Coming, Team hulab, Gábor Turu, Ádám Misák, Bence Szalai, László Hunyady, Team ML-Med, Matthias Lienhard, Paul Prasse, Ivo Bachmann, Julia Ganzlin, Gal Barel, Ralf Herwig, Team Prospectors, Davor Oršolić, Bono Lučić, Višnja Stepanić, Tomislav Šmuc, Challenge organizers, Tudor I. Oprea, Avner Schlessinger, David H. Drewry, Gustavo Stolovitzky, Krister Wennerberg, Justin Guinney, Tero Aittokallio

Nature Communications , Vol. 12, Issue 1, pp. 3307 (2021)

Article
DOI

A practical guide to machine learning interatomic potentials – Status and future

Ryan Jacobs, Dane Morgan, Siamak Attarian, Jun Meng, Chen Shen, Zhenghao Wu, Clare Yijia Xie, Julia H. Yang, Nongnuch Artrith, Ben Blaiszik, Gerbrand Ceder, Kamal Choudhary, Gabor Csanyi, Ekin Dogus Cubuk, Bowen Deng, Ralf Drautz, Xiang Fu, Jonathan Godwin, Vasant Honavar, Olexandr Isayev, Anders Johansson, Boris Kozinsky, Stefano Martiniani, Shyue Ping Ong, Igor Poltavsky, Kj Schmidt, So Takamoto, Aidan P. Thompson, Julia Westermayr, Brandon M. Wood

Current Opinion in Solid State and Materials Science , Vol. 35, pp. 101214 (2025)

Article
DOI

Simulation Intelligence: Towards a New Generation of Scientific Methods

Alexander Lavin, David Krakauer, Hector Zenil, Justin Gottschlich, Tim Mattson, Johann Brehmer, Anima Anandkumar, Sanjay Choudry, Kamil Rocki, Atılım Güneş Baydin, Carina Prunkl, Brooks Paige, Olexandr Isayev, Erik Peterson, Peter L. McMahon, Jakob Macke, Kyle Cranmer, Jiaxin Zhang, Haruko Wainwright, Adi Hanuka, Manuela Veloso, Samuel Assefa, Stephan Zheng, Avi Pfeffer

Unpublished (2022)

Preprint
DOI arXiv

A critical overview of computational approaches employed for COVID-19 drug discovery

Eugene N. Muratov, Rommie Amaro, Carolina H. Andrade, Nathan Brown, Sean Ekins, Denis Fourches, Olexandr Isayev, Dima Kozakov, José L. Medina-Franco, Kenneth M. Merz, Tudor I. Oprea, Vladimir Poroikov, Gisbert Schneider, Matthew H. Todd, Alexandre Varnek, David A. Winkler, Alexey V. Zakharov, Artem Cherkasov, Alexander Tropsha

Chemical Society Reviews , Vol. 50, Issue 16, pp. 9121-9151 (2021)

Article
DOI

A community effort in SARS‐CoV‐2 drug discovery

Johannes Schimunek, Philipp Seidl, Katarina Elez, Tim Hempel, Tuan Le, Frank Noé, Simon Olsson, Lluís Raich, Robin Winter, Hatice Gokcan, Filipp Gusev, Evgeny M. Gutkin, Olexandr Isayev, Maria G. Kurnikova, Chamali H. Narangoda, Roman Zubatyuk, Ivan P. Bosko, Konstantin V. Furs, Anna D. Karpenko, Yury V. Kornoushenko, Mikita Shuldau, Artsemi Yushkevich, Mohammed B. Benabderrahmane, Patrick Bousquet‐Melou, Ronan Bureau, Beatrice Charton, Bertrand C. Cirou, Gérard Gil, William J. Allen, Suman Sirimulla, Stanley Watowich, Nick Antonopoulos, Nikolaos Epitropakis, Agamemnon Krasoulis, Vassilis Pitsikalis, Stavros Theodorakis, Igor Kozlovskii, Anton Maliutin, Alexander Medvedev, Petr Popov, Mark Zaretckii, Hamid Eghbal‐Zadeh, Christina Halmich, Sepp Hochreiter, Andreas Mayr, Peter Ruch, Michael Widrich, Francois Berenger, Ashutosh Kumar, Yoshihiro Yamanishi, Kam Y. J. Zhang, Emmanuel Bengio, Yoshua Bengio, Moksh J. Jain, Maksym Korablyov, Cheng‐Hao Liu, Gilles Marcou, Enrico Glaab, Kelly Barnsley, Suhasini M. Iyengar, Mary Jo Ondrechen, V. Joachim Haupt, Florian Kaiser, Michael Schroeder, Luisa Pugliese, Simone Albani, Christina Athanasiou, Andrea Beccari, Paolo Carloni, Giulia D'Arrigo, Eleonora Gianquinto, Jonas Goßen, Anton Hanke, Benjamin P. Joseph, Daria B. Kokh, Sandra Kovachka, Candida Manelfi, Goutam Mukherjee, Abraham Muñiz‐Chicharro, Francesco Musiani, Ariane Nunes‐Alves, Giulia Paiardi, Giulia Rossetti, S. Kashif Sadiq, Francesca Spyrakis, Carmine Talarico, Alexandros Tsengenes, Rebecca C. Wade, Conner Copeland, Jeremiah Gaiser, Daniel R. Olson, Amitava Roy, Vishwesh Venkatraman, Travis J. Wheeler, Haribabu Arthanari, Klara Blaschitz, Marco Cespugli, Vedat Durmaz, Konstantin Fackeldey, Patrick D. Fischer, Christoph Gorgulla, Christian Gruber, Karl Gruber, Michael Hetmann, Jamie E. Kinney, Krishna M. Padmanabha Das, Shreya Pandita, Amit Singh, Georg Steinkellner, Guilhem Tesseyre, Gerhard Wagner, Zi‐Fu Wang, Ryan J. Yust, Dmitry S. Druzhilovskiy, Dmitry A. Filimonov, Pavel V. Pogodin, Vladimir Poroikov, Anastassia V. Rudik, Leonid A. Stolbov, Alexander V. Veselovsky, Maria De Rosa, Giada De Simone, Maria R. Gulotta, Jessica Lombino, Nedra Mekni, Ugo Perricone, Arturo Casini, Amanda Embree, D. Benjamin Gordon, David Lei, Katelin Pratt, Christopher A. Voigt, Kuang‐Yu Chen, Yves Jacob, Tim Krischuns, Pierre Lafaye, Agnès Zettor, M. Luis Rodríguez, Kris M. White, Daren Fearon, Frank Von Delft, Martin A. Walsh, Dragos Horvath, Charles L. Brooks, Babak Falsafi, Bryan Ford, Adolfo García‐Sastre, Sang Yup Lee, Nadia Naffakh, Alexandre Varnek, Günter Klambauer, Thomas M. Hermans

Molecular Informatics , Vol. 43, Issue 1, pp. e202300262 (2024)

Article
DOI