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Quantum-chemical insights from deep tensor neural networks.
Schütt KT, Arbabzadah F, Chmiela S, Müller KR, Tkatchenko A. Schütt KT, et al. Among authors: tkatchenko a. Nat Commun. 2017 Jan 9;8:13890. doi: 10.1038/ncomms13890. Nat Commun. 2017. PMID: 28067221 Free PMC article.
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: tkatchenko a. Sci Adv. 2017 May 5;3(5):e1603015. doi: 10.1126/sciadv.1603015. eCollection 2017 May. Sci Adv. 2017. PMID: 28508076 Free PMC article.
SchNetPack: A Deep Learning Toolbox For Atomistic Systems.
Schütt KT, Kessel P, Gastegger M, Nicoli KA, Tkatchenko A, Müller KR. Schütt KT, et al. Among authors: tkatchenko a. 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
208 results