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Oliver T. Unke

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E3x: $\mathrm{E}(3)$-Equivariant Deep Learning Made Easy

Jan 17, 2024
Oliver T. Unke, Hartmut Maennel

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From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields

Sep 21, 2023
J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller, Stefan Chmiela

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So3krates -- Self-attention for higher-order geometric interactions on arbitrary length-scales

May 28, 2022
J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller

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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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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 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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