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Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations


May 17, 2022
Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Klaus-Robert Müller


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Automatic Identification of Chemical Moieties


Mar 30, 2022
Jonas Lederer, Michael Gastegger, Kristof T. Schütt, Michael Kampffmeyer, Klaus-Robert Müller, Oliver T. Unke


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Inverse design of 3d molecular structures with conditional generative neural networks


Sep 10, 2021
Niklas W. A. Gebauer, Michael Gastegger, Stefaan S. P. Hessmann, Klaus-Robert Müller, Kristof T. Schütt


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SE(3)-equivariant prediction of molecular wavefunctions and electronic densities


Jun 04, 2021
Oliver T. Unke, Mihail Bogojeski, Michael Gastegger, Mario Geiger, Tess Smidt, Klaus-Robert Müller


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SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects


May 01, 2021
Oliver T. Unke, Stefan Chmiela, Michael Gastegger, Kristof T. Schütt, Huziel E. Sauceda, Klaus-Robert Müller


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Equivariant message passing for the prediction of tensorial properties and molecular spectra


Feb 08, 2021
Kristof T. Schütt, Oliver T. Unke, Michael Gastegger


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Machine learning of solvent effects on molecular spectra and reactions


Nov 04, 2020
Michael Gastegger, Kristof T. Schütt, Klaus-Robert Müller

* 16 pages, 5 figures 

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Machine Learning Force Fields


Oct 14, 2020
Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller


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Combining SchNet and SHARC: The SchNarc machine learning approach for excited-state dynamics


Feb 17, 2020
Julia Westermayr, Michael Gastegger, Philipp Marquetand


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