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

Computational modelling of chemical systems requires a balance between accuracy and computational cost. Here the authors use transfer learning to develop a general purpose neural network potential that approaches quantum-chemical accuracy for reaction thermochemistry, isomerization, and drug-like mo...

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Main Authors:	Justin S. Smith, Benjamin T. Nebgen, Roman Zubatyuk, Nicholas Lubbers, Christian Devereux, Kipton Barros, Sergei Tretiak, Olexandr Isayev, Adrian E. Roitberg
Format:	article
Language:	EN
Published:	Nature Portfolio 2019
Subjects:	Science Q
Online Access:	https://doaj.org/article/b9d6f6a078d94ad99b62149bfbdabce9
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id	oai:doaj.org-article:b9d6f6a078d94ad99b62149bfbdabce9
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spelling	oai:doaj.org-article:b9d6f6a078d94ad99b62149bfbdabce92021-12-02T16:58:01ZApproaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning10.1038/s41467-019-10827-42041-1723https://doaj.org/article/b9d6f6a078d94ad99b62149bfbdabce92019-07-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-10827-4https://doaj.org/toc/2041-1723Computational modelling of chemical systems requires a balance between accuracy and computational cost. Here the authors use transfer learning to develop a general purpose neural network potential that approaches quantum-chemical accuracy for reaction thermochemistry, isomerization, and drug-like molecular torsions.Justin S. SmithBenjamin T. NebgenRoman ZubatyukNicholas LubbersChristian DevereuxKipton BarrosSergei TretiakOlexandr IsayevAdrian E. RoitbergNature PortfolioarticleScienceQENNature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Justin S. Smith Benjamin T. Nebgen Roman Zubatyuk Nicholas Lubbers Christian Devereux Kipton Barros Sergei Tretiak Olexandr Isayev Adrian E. Roitberg Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
description	Computational modelling of chemical systems requires a balance between accuracy and computational cost. Here the authors use transfer learning to develop a general purpose neural network potential that approaches quantum-chemical accuracy for reaction thermochemistry, isomerization, and drug-like molecular torsions.
format	article
author	Justin S. Smith Benjamin T. Nebgen Roman Zubatyuk Nicholas Lubbers Christian Devereux Kipton Barros Sergei Tretiak Olexandr Isayev Adrian E. Roitberg
author_facet	Justin S. Smith Benjamin T. Nebgen Roman Zubatyuk Nicholas Lubbers Christian Devereux Kipton Barros Sergei Tretiak Olexandr Isayev Adrian E. Roitberg
author_sort	Justin S. Smith
title	Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
title_short	Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
title_full	Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
title_fullStr	Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
title_full_unstemmed	Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
title_sort	approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/b9d6f6a078d94ad99b62149bfbdabce9
work_keys_str_mv	AT justinssmith approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning AT benjamintnebgen approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning AT romanzubatyuk approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning AT nicholaslubbers approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning AT christiandevereux approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning AT kiptonbarros approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning AT sergeitretiak approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning AT olexandrisayev approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning AT adrianeroitberg approachingcoupledclusteraccuracywithageneralpurposeneuralnetworkpotentialthroughtransferlearning
_version_	1718382411349229568

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

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