article Quantum Chemistry Machine Learning Potentials
Synergy of semiempirical models and machine learning in computational chemistry
Nikita Fedik, Benjamin Nebgen, Nicholas Lubbers, Kipton Barros, Maksim Kulichenko, Ying Wai Li, Roman Zubatyuk, Richard Messerly, Olexandr Isayev, Sergei Tretiak
The Journal of Chemical Physics
Vol. 159 (11) 2023 18 citations
Keywords
Cite This Paper
@article{Fedik2023,
author = {Fedik, Nikita and Nebgen, Benjamin and Lubbers, Nicholas and Barros, Kipton and Kulichenko, Maksim and Li, Ying Wai and Zubatyuk, Roman and Messerly, Richard and Isayev, Olexandr and Tretiak, Sergei},
title = {Synergy of semiempirical models and machine learning in computational chemistry},
year = {2023},
journal = {The Journal of Chemical Physics},
volume = {159},
number = {11},
doi = {10.1063/5.0151833},
url = {http://dx.doi.org/10.1063/5.0151833},
publisher = {AIP Publishing},
keywords = {semi-empirical methods, machine learning, hybrid quantum chemistry, computational chemistry, method synergy},
researchAreas = {quantum-chemistry, ml-potentials, ai-for-science},
citations = {18}
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