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

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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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