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SchNetPack: A Deep Learning Toolbox For Atomistic Systems.
Schütt KT, Kessel P, Gastegger M, Nicoli KA, Tkatchenko A, Müller KR. Schütt KT, et al. J Chem Theory Comput. 2019 Jan 8;15(1):448-455. doi: 10.1021/acs.jctc.8b00908. Epub 2018 Dec 10. J Chem Theory Comput. 2019. PMID: 30481453
Machine learning of accurate energy-conserving molecular force fields.
Chmiela S, Tkatchenko A, Sauceda HE, Poltavsky I, Schütt KT, Müller KR. Chmiela S, et al. Among authors: schutt kt. Sci Adv. 2017 May 5;3(5):e1603015. doi: 10.1126/sciadv.1603015. eCollection 2017 May. Sci Adv. 2017. PMID: 28508076 Free PMC article.
Machine Learning Force Fields.
Unke OT, Chmiela S, Sauceda HE, Gastegger M, Poltavsky I, Schütt KT, Tkatchenko A, Müller KR. Unke OT, et al. Among authors: schutt kt. Chem Rev. 2021 Aug 25;121(16):10142-10186. doi: 10.1021/acs.chemrev.0c01111. Epub 2021 Mar 11. Chem Rev. 2021. PMID: 33705118 Free PMC article.
17 results