Isayev, Olexandr

Machine learning for molecular and materials science

Butler, K. T., Davies, D. W., Cartwright, H., Isayev, O., & Walsh, A. (2018) · Nature

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 4,968

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

Smith, J. S., Isayev, O., & Roitberg, A. E. (2017) · Chemical Science

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 1,921

QSAR without borders

Muratov, E. N., Bajorath, J., Sheridan, R. P., Tetko, I. V., Filimonov, D., Poroikov, V., Oprea, T. I., Baskin, I. I., Varnek, A., Roitberg, A., et al. (2020) · Chemical Society Reviews

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 913

Less is more: Sampling chemical space with active learning

Smith, J. S., Nebgen, B., Lubbers, N., Isayev, O., & Roitberg, A. E. (2018) · The Journal of Chemical Physics

Machine Learning in Materials ScienceAdvanced Chemical Physics Studies

Cited by 811

Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints

Isayev, O., Fourches, D., Muratov, E. N., Oses, C., Rasch, K., Tropsha, A., & Curtarolo, S. (2015) · Chemistry of Materials

Machine Learning in Materials ScienceComputational Drug Discovery Methods

Cited by 300

The transformational role of GPU computing and deep learning in drug discovery

Pandey, M., Fernandez, M., Gentile, F., Isayev, O., Tropsha, A., Stern, A. C., & Cherkasov, A. (2022) · Nature Machine Intelligence

Computational Drug Discovery MethodsMachine Learning in Materials Science

Cited by 255

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

Muratov, E. N., Amaro, R., Andrade, C. H., Brown, N., Ekins, S., Fourches, D., Isayev, O., Kozakov, D., Medina-Franco, J. L., Merz, K. M., et al. (2021) · Chemical Society Reviews

Computational Drug Discovery MethodsSARS-CoV-2 and COVID-19 Research

Cited by 206

All That Glitters Is Not Gold: Importance of Rigorous Evaluation of Proteochemometric Models

Avdiunina, P., Jamal, S., Gusev, F., & Isayev, O. (2025) · Journal of Chemical Information and Modeling

Computational Drug Discovery MethodsMachine Learning in Bioinformatics

Cited by 4