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Automatic identification of chemical moieties.
Lederer J, Gastegger M, Schütt KT, Kampffmeyer M, Müller KR, Unke OT. Lederer J, et al. Among authors: gastegger m. Phys Chem Chem Phys. 2023 Oct 4;25(38):26370-26379. doi: 10.1039/d3cp03845a. Phys Chem Chem Phys. 2023. PMID: 37750554 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: gastegger m. 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 Force Fields.
Unke OT, Chmiela S, Sauceda HE, Gastegger M, Poltavsky I, Schütt KT, Tkatchenko A, Müller KR. Unke OT, et al. Among authors: gastegger m. 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.
23 results