Olexandr Isayev

58PUBLICATIONS
183CO-AUTHORS
Process control and simulationChemical thermodynamics and energeticsTheoretical quantum chemistryBiomolecular modelling and designSemi- and unsupervised learning
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Publications (58)

|Oct 07, 2026
AIMNet2-rxn: A machine-learned potential for generalized reaction modeling on a millions-of-pathways scale.

|Jul 13, 2026
Machine learning-accelerated screening of hydroquinone analogs for proton-coupled electron transfer.

|Jul 08, 2026
Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

|Jun 24, 2026
Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potential.

|Feb 14, 2026
AIQM3: Targeting Coupled-Cluster Accuracy with Semi-Empirical Speed across Seven Main-Group Elements.

Yuxinxin Chen, Yi-Fan Hou, Roman Zubatyuk

|Dec 22, 2025
Machine learning interatomic potentials at the centennial crossroads of quantum mechanics.

Bhupalee Kalita, Hatice Gokcan, Olexandr Isayev

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Frequent Collaborators

7 joint publications

Adrian Roitberg

7 joint publications

Sergei Tretiak

7 joint publications

Roman Zubatyuk

6 joint publications

Filipp Gusev