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PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces.

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Title: PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces.
Authors: Abbott AS; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States., Turney JM; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States., Zhang B; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States., Smith DGA; Molecular Sciences Software Institute , Virginia Tech , Blacksburg , Virginia 24061 , United States., Altarawy D; Molecular Sciences Software Institute , Virginia Tech , Blacksburg , Virginia 24061 , United States.; Computer and Systems Engineering Department , Alexandria University , Alexandria , Egypt., Schaefer HF 3rd; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States.
Source: Journal of chemical theory and computation [J Chem Theory Comput] 2019 Aug 13; Vol. 15 (8), pp. 4386-4398. Date of Electronic Publication: 2019 Jul 08.
Publication Type: Journal Article
Journal Info: Publisher: American Chemical Society Country of Publication: United States NLM ID: 101232704 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-9626 (Electronic) Linking ISSN: 15499618 NLM ISO Abbreviation: J Chem Theory Comput Subsets: MEDLINE; PubMed not MEDLINE
Database: MEDLINE Ultimate
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  Data: PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces.
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  Data: <searchLink fieldCode="AU" term="%22Abbott+AS%22">Abbott AS</searchLink>; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States.<br /><searchLink fieldCode="AU" term="%22Turney+JM%22">Turney JM</searchLink>; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States.<br /><searchLink fieldCode="AU" term="%22Zhang+B%22">Zhang B</searchLink>; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States.<br /><searchLink fieldCode="AU" term="%22Smith+DGA%22">Smith DGA</searchLink>; Molecular Sciences Software Institute , Virginia Tech , Blacksburg , Virginia 24061 , United States.<br /><searchLink fieldCode="AU" term="%22Altarawy+D%22">Altarawy D</searchLink>; Molecular Sciences Software Institute , Virginia Tech , Blacksburg , Virginia 24061 , United States.; Computer and Systems Engineering Department , Alexandria University , Alexandria , Egypt.<br /><searchLink fieldCode="AU" term="%22Schaefer+HF+3rd%22">Schaefer HF 3rd</searchLink>; Center for Computational Quantum Chemistry , The University of Georgia , Athens , Georgia 30602 , United States.
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  Data: <searchLink fieldCode="JN" term="%22101232704%22">Journal of chemical theory and computation</searchLink> [J Chem Theory Comput] 2019 Aug 13; Vol. 15 (8), pp. 4386-4398. <i>Date of Electronic Publication: </i>2019 Jul 08.
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  Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101232704 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-9626 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499618%22">15499618 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Theory Comput <i>Subsets: </i>MEDLINE; PubMed not MEDLINE
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        Value: 10.1021/acs.jctc.9b00312
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        Text: English
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      – TitleFull: PES-Learn: An Open-Source Software Package for the Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces.
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              Text: 2019 Aug 13
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