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A data science roadmap for open science organizations engaged in early-stage drug discovery.
Edfeldt K, Edwards AM, Engkvist O, Günther J, Hartley M, Hulcoop DG, Leach AR, Marsden BD, Menge A, Misquitta L, Müller S, Owen DR, Schütt KT, Skelton N, Steffen A, Tropsha A, Vernet E, Wang Y, Wellnitz J, Willson TM, Clevert DA, Haibe-Kains B, Schiavone LH, Schapira M. Edfeldt K, et al. Among authors: schutt kt. Nat Commun. 2024 Jul 5;15(1):5640. doi: 10.1038/s41467-024-49777-x. Nat Commun. 2024. PMID: 38965235 Free PMC article. Review.
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 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.
Autonomous robotic nanofabrication with reinforcement learning.
Leinen P, Esders M, Schütt KT, Wagner C, Müller KR, Tautz FS. Leinen P, et al. Among authors: schutt kt. Sci Adv. 2020 Sep 2;6(36):eabb6987. doi: 10.1126/sciadv.abb6987. Print 2020 Sep. Sci Adv. 2020. PMID: 32917594 Free PMC article.
17 results