Sauceda HE - Search Results

1

Unke OT, Chmiela S, Sauceda HE, Gastegger M, Poltavsky I, Schütt KT, Tkatchenko A, Müller KR. Unke OT, et al. Among authors: sauceda he. 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.

2

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: sauceda he. Sci Adv. 2017 May 5;3(5):e1603015. doi: 10.1126/sciadv.1603015. eCollection 2017 May. Sci Adv. 2017. PMID: 28508076 Free PMC article.

3

SchNet - A deep learning architecture for molecules and materials.

Schütt KT, Sauceda HE, Kindermans PJ, Tkatchenko A, Müller KR. Schütt KT, et al. Among authors: sauceda he. J Chem Phys. 2018 Jun 28;148(24):241722. doi: 10.1063/1.5019779. J Chem Phys. 2018. PMID: 29960322

4

Towards exact molecular dynamics simulations with machine-learned force fields.

Chmiela S, Sauceda HE, Müller KR, Tkatchenko A. Chmiela S, et al. Among authors: sauceda he. Nat Commun. 2018 Sep 24;9(1):3887. doi: 10.1038/s41467-018-06169-2. Nat Commun. 2018. PMID: 30250077 Free PMC article.

5

Molecular force fields with gradient-domain machine learning: Construction and application to dynamics of small molecules with coupled cluster forces.

Sauceda HE, Chmiela S, Poltavsky I, Müller KR, Tkatchenko A. Sauceda HE, et al. J Chem Phys. 2019 Mar 21;150(11):114102. doi: 10.1063/1.5078687. J Chem Phys. 2019. PMID: 30901990

6

Molecular force fields with gradient-domain machine learning (GDML): Comparison and synergies with classical force fields.

Sauceda HE, Gastegger M, Chmiela S, Müller KR, Tkatchenko A. Sauceda HE, et al. J Chem Phys. 2020 Sep 28;153(12):124109. doi: 10.1063/5.0023005. J Chem Phys. 2020. PMID: 33003761

7

Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature.

Sauceda HE, Vassilev-Galindo V, Chmiela S, Müller KR, Tkatchenko A. Sauceda HE, et al. Nat Commun. 2021 Jan 19;12(1):442. doi: 10.1038/s41467-020-20212-1. Nat Commun. 2021. PMID: 33469007 Free PMC article.

8

SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects.

Unke OT, Chmiela S, Gastegger M, Schütt KT, Sauceda HE, Müller KR. Unke OT, et al. Among authors: sauceda he. Nat Commun. 2021 Dec 14;12(1):7273. doi: 10.1038/s41467-021-27504-0. Nat Commun. 2021. PMID: 34907176 Free PMC article.

9

BIGDML-Towards accurate quantum machine learning force fields for materials.

Sauceda HE, Gálvez-González LE, Chmiela S, Paz-Borbón LO, Müller KR, Tkatchenko A. Sauceda HE, et al. Nat Commun. 2022 Jun 29;13(1):3733. doi: 10.1038/s41467-022-31093-x. Nat Commun. 2022. PMID: 35768400 Free PMC article.

10

Accurate global machine learning force fields for molecules with hundreds of atoms.

Chmiela S, Vassilev-Galindo V, Unke OT, Kabylda A, Sauceda HE, Tkatchenko A, Müller KR. Chmiela S, et al. Among authors: sauceda he. Sci Adv. 2023 Jan 13;9(2):eadf0873. doi: 10.1126/sciadv.adf0873. Epub 2023 Jan 11. Sci Adv. 2023. PMID: 36630510 Free PMC article.

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