Isayev Lab

Isayev Lab

Advancing Computational Chemistry Through Machine Learning

We develop and apply machine learning methods to solve challenging problems in computational chemistry, materials science, and drug discovery.

Our Research Publications

Research Areas

Our work spans multiple areas at the intersection of chemistry, physics, and artificial intelligence.

Machine Learning Potentials

Machine Learning Potentials

Transferable neural network potentials bridging quantum accuracy with computational efficiency for molecular simulations

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Generative AI in Chemistry

Generative AI in Chemistry

Generative models enabling systematic exploration of chemical space under biological and synthetic constraints

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Experiment Automation

Experiment Automation

ML-enabled workflows for scalable, reliable, and reproducible chemical experimentation in cloud laboratories

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Recent Publications

Latest research output from the lab

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Unpublished (2020)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
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Our Team

Researchers from diverse backgrounds working together to advance science

Olexandr Isayev

Olexandr Isayev

Principal Investigator

olexandr@cmu.edu

JS

Jane Smith

Postdoctoral Researcher

jsmith@andrew.cmu.edu

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Latest News

Recent updates and announcements from the lab

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Join Our Team

We're always looking for talented and motivated researchers to join us. If you're interested in computational chemistry and machine learning, we'd love to hear from you.