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Olexandr Isayev — most-cited papers & profile · AI for Science
← authors
·
overview
Olexandr Isayev
6
papers ·
0
citations ·
56
h-index
Carnegie Mellon University
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Most-cited papers
The Future of Artificial Intelligence and the Mathematical and Physical Sciences (AI+MPS)
2025
ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost
2016
ANI-1: A data set of 20M off-equilibrium DFT calculations for organic molecules
2017
Deep Reinforcement Learning for De-Novo Drug Design
2017
Less is more: sampling chemical space with active learning
2018
Top co-authors
Justin S. Smith
· 3
Adrian E. Roitberg
· 2
Aggelos Katsaggelos
· 1
Alexander Tropsha
· 1
and Adrian E. Roitberg
· 1
Andrew Connolly
· 1
Andrew Ferguson
· 1
Ann Lee
· 1
Ann Zabludoff
· 1
Arghya Chattopadhyay
· 1
Benjamin Wandelt
· 1
Ben Nebgen
· 1
Topics
Chemistry
Materials
Physics ML
Drug Discovery