Olexandr Isayev
Olexandr Isayev
Assistant Professor, Carnegie Mellon University
Verified email at olexandrisayev.com - Homepage
Cited by
Cited by
Machine learning for molecular and materials science
KT Butler, DW Davies, H Cartwright, O Isayev, A Walsh
Nature 559 (7715), 547-555, 2018
ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost
JS Smith, O Isayev, AE Roitberg
Chemical science 8 (4), 3192-3203, 2017
Deep reinforcement learning for de novo drug design
M Popova, O Isayev, A Tropsha
Science advances 4 (7), eaap7885, 2018
Universal fragment descriptors for predicting properties of inorganic crystals
O Isayev, C Oses, C Toher, E Gossett, S Curtarolo, A Tropsha
Nature communications 8 (1), 1-12, 2017
Materials cartography: representing and mining materials space using structural and electronic fingerprints
O Isayev, D Fourches, EN Muratov, C Oses, K Rasch, A Tropsha, ...
Chemistry of Materials 27 (3), 735-743, 2015
Less is more: Sampling chemical space with active learning
JS Smith, B Nebgen, N Lubbers, O Isayev, AE Roitberg
The Journal of chemical physics 148 (24), 241733, 2018
Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
JS Smith, BT Nebgen, R Zubatyuk, N Lubbers, C Devereux, K Barros, ...
Nature communications 10 (1), 1-8, 2019
Structure-toxicity relationships of nitroaromatic compounds
O Isayev, B Rasulev, L Gorb, J Leszczynski
Molecular diversity 10 (2), 233-245, 2006
Ab initio molecular dynamics study on the initial chemical events in nitramines: thermal decomposition of CL-20
O Isayev, L Gorb, M Qasim, J Leszczynski
The Journal of Physical Chemistry B 112 (35), 11005-11013, 2008
ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules
JS Smith, O Isayev, AE Roitberg
Scientific data 4, 170193, 2017
Effect of solvation on the vertical ionization energy of thymine: From microhydration to bulk
D Ghosh, O Isayev, LV Slipchenko, AI Krylov
The Journal of Physical Chemistry A 115 (23), 6028-6038, 2011
Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration
A Furmanchuk, O Isayev, L Gorb, OV Shishkin, DM Hovorun, ...
Physical Chemistry Chemical Physics 13 (10), 4311-4317, 2011
Discovering a transferable charge assignment model using machine learning
AE Sifain, N Lubbers, BT Nebgen, JS Smith, AY Lokhov, O Isayev, ...
The journal of physical chemistry letters 9 (16), 4495-4501, 2018
Transferable dynamic molecular charge assignment using deep neural networks
B Nebgen, N Lubbers, JS Smith, AE Sifain, A Lokhov, O Isayev, ...
Journal of chemical theory and computation 14 (9), 4687-4698, 2018
One-electron standard reduction potentials of nitroaromatic and cyclic nitramine explosives
M Uchimiya, L Gorb, O Isayev, MM Qasim, J Leszczynski
Environmental Pollution 158 (10), 3048-3053, 2010
QSAR modeling of Tox21 challenge stress response and nuclear receptor signaling toxicity assays
SJ Capuzzi, R Politi, O Isayev, S Farag, A Tropsha
Frontiers in Environmental Science 4, 3, 2016
Toward robust computational electrochemical predicting the environmental fate of organic pollutants
L Sviatenko, O Isayev, L Gorb, F Hill, J Leszczynski
Journal of Computational Chemistry 32 (10), 2195-2203, 2011
AFLOW-ML: A RESTful API for machine-learning predictions of materials properties
E Gossett, C Toher, C Oses, O Isayev, F Legrain, F Rose, E Zurek, ...
Computational Materials Science 152, 134-145, 2018
Theoretical calculations: can Gibbs free energy for intermolecular complexes be predicted efficiently and accurately?
O Isayev, L Gorb, J Leszczynski
Journal of computational chemistry 28 (9), 1598-1609, 2007
Are isolated nucleic acid bases really planar? A Car− Parrinello molecular dynamics study
O Isayev, A Furmanchuk, OV Shishkin, L Gorb, J Leszczynski
The Journal of Physical Chemistry B 111 (13), 3476-3480, 2007
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