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. |
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| 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 |
| ISSN: | 1549-9626 |
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| DOI: | 10.1021/acs.jctc.9b00312 |
