Unke OT - Search Results

1

Complete and Efficient Covariants for Three-Dimensional Point Configurations with Application to Learning Molecular Quantum Properties.

Maennel H, Unke OT, Müller KR. Maennel H, et al. Among authors: unke ot. J Phys Chem Lett. 2024 Dec 26;15(51):12513-12519. doi: 10.1021/acs.jpclett.4c02376. Epub 2024 Dec 13. J Phys Chem Lett. 2024. PMID: 39670428

2

A Euclidean transformer for fast and stable machine learned force fields.

Frank JT, Unke OT, Müller KR, Chmiela S. Frank JT, et al. Among authors: unke ot. Nat Commun. 2024 Aug 6;15(1):6539. doi: 10.1038/s41467-024-50620-6. Nat Commun. 2024. PMID: 39107296 Free PMC article.

3

Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments.

Unke OT, Stöhr M, Ganscha S, Unterthiner T, Maennel H, Kashubin S, Ahlin D, Gastegger M, Medrano Sandonas L, Berryman JT, Tkatchenko A, Müller KR. Unke OT, et al. Sci Adv. 2024 Apr 5;10(14):eadn4397. doi: 10.1126/sciadv.adn4397. Epub 2024 Apr 5. Sci Adv. 2024. PMID: 38579003 Free article.

4

Automatic identification of chemical moieties.

Lederer J, Gastegger M, Schütt KT, Kampffmeyer M, Müller KR, Unke OT. Lederer J, et al. Among authors: unke ot. 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.

5

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: unke ot. 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.

6

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. Nat Commun. 2021 Dec 14;12(1):7273. doi: 10.1038/s41467-021-27504-0. Nat Commun. 2021. PMID: 34907176 Free PMC article.

7

Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies.

Vazquez-Salazar LI, Boittier ED, Unke OT, Meuwly M. Vazquez-Salazar LI, et al. Among authors: unke ot. J Chem Theory Comput. 2021 Aug 10;17(8):4769-4785. doi: 10.1021/acs.jctc.1c00363. Epub 2021 Jul 21. J Chem Theory Comput. 2021. PMID: 34288675

8

Machine Learning Force Fields.

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

9

Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces.

Käser S, Unke OT, Meuwly M. Käser S, et al. Among authors: unke ot. J Chem Phys. 2020 Jun 7;152(21):214304. doi: 10.1063/5.0008223. J Chem Phys. 2020. PMID: 32505139

10

Thermal activation of methane by MgO⁺: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling.

Sweeny BC, Pan H, Kassem A, Sawyer JC, Ard SG, Shuman NS, Viggiano AA, Brickel S, Unke OT, Upadhyay M, Meuwly M. Sweeny BC, et al. Among authors: unke ot. Phys Chem Chem Phys. 2020 Apr 29;22(16):8913-8923. doi: 10.1039/d0cp00668h. Phys Chem Chem Phys. 2020. PMID: 32292975

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