Concepedia

Olexandr Isayev

OI

Statistics

Publications

89

Citations

11.1K

H-Index

49

Active since

2004

Affiliations

Carnegie Mellon University(Current)

University of North Carolina at Chapel Hill

University of Florida

Los Alamos National Laboratory

Jackson State University

Olexandr Isayev is an author at Carnegie Mellon University specializing in engineering, computational chemistry, and chemistry.

Top concepts

EngineeringComputational ChemistryChemistryNatural SciencesQuantum ChemistryMolecular DesignMachine LearningBiophysicsPhysicsData Science

Publications per year

2004–2025

89

Publications

89

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

Justin S. Smith, Olexandr Isayev, Adrián E. Roitberg · Chemical Science · 2017 · 2K citations · Full text

Less is more: Sampling chemical space with active learning

Justin S. Smith, Benjamin Nebgen, Nicholas Lubbers et al. · The Journal of Chemical Physics · 2018 · 815 citations · Full text

Artificial Intelligence, Engineering, Machine Learning +19

Universal fragment descriptors for predicting properties of inorganic crystals

Olexandr Isayev, Corey Oses, Cormac Toher et al. · Nature Communications · 2017 · 638 citations · Full text

Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning

Justin S. Smith, Benjamin Nebgen, R.I. Zubatyuk et al. · Nature Communications · 2019 · 634 citations · Full text

Best practices in machine learning for chemistry

Nongnuch Artrith, Keith T. Butler, François‐Xavier Coudert et al. · Nature Chemistry · 2021 · 444 citations · Full text

Engineering, Machine Learning, Data Mining +5

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