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Oliver T. Unke

Complete and Efficient Covariants for 3D Point Configurations with Application to Learning Molecular Quantum Properties

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Sep 04, 2024
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E3x: $\mathrm{E}$-Equivariant Deep Learning Made Easy

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Jan 17, 2024
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From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields

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Sep 21, 2023
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So3krates -- Self-attention for higher-order geometric interactions on arbitrary length-scales

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May 28, 2022
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Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations

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May 17, 2022
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Automatic Identification of Chemical Moieties

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Mar 30, 2022
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SE(3)-equivariant prediction of molecular wavefunctions and electronic densities

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Jun 04, 2021
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SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects

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May 01, 2021
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Equivariant message passing for the prediction of tensorial properties and molecular spectra

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Feb 08, 2021
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Machine Learning Force Fields

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Oct 14, 2020
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