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Michael Gastegger

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Improved motif-scaffolding with SE(3) flow matching

Jan 08, 2024
Jason Yim, Andrew Campbell, Emile Mathieu, Andrew Y. K. Foong, Michael Gastegger, José Jiménez-Luna, Sarah Lewis, Victor Garcia Satorras, Bastiaan S. Veeling, Frank Noé, Regina Barzilay, Tommi S. Jaakkola

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Scaling machine learning-based chemical plant simulation: A method for fine-tuning a model to induce stable fixed points

Jul 25, 2023
Malte Esders, Gimmy Alex Fernandez Ramirez, Michael Gastegger, Satya Swarup Samal

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SchNetPack 2.0: A neural network toolbox for atomistic machine learning

Dec 11, 2022
Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer, Jonas Lederer, Michael Gastegger

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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

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