Oliver T Unke

12PUBLICATIONS
26CO-AUTHORS
Semi- and unsupervised learningTheoretical quantum chemistryStatistical mechanics, physical combinatorics and mathematical aspects of condensed matterStatistical mechanics in chemistryNeural networks
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Publications (12)

|Mar 03, 2026
How simple can you go? An off-the-shelf transformer approach to molecular dynamics.

Max Eissler, Tim Korjakow, Stefan Ganscha

|Mar 08, 2025
The QCML dataset, Quantum chemistry reference data from 33.5M DFT and 14.7B semi-empirical calculations.

Stefan Ganscha, Oliver T Unke, Daniel Ahlin

|Dec 13, 2024
Complete and Efficient Covariants for Three-Dimensional Point Configurations with Application to Learning Molecular Quantum Properties.

Hartmut Maennel, Oliver T Unke, Klaus-Robert Müller

|Apr 05, 2024
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments.

Oliver T Unke, Martin Stöhr, Stefan Ganscha

|Sep 26, 2023
Automatic identification of chemical moieties.

Jonas Lederer, Michael Gastegger, Kristof T Schütt

|Jan 11, 2023
Accurate global machine learning force fields for molecules with hundreds of atoms.

Stefan Chmiela, Valentin Vassilev-Galindo, Oliver T Unke

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Frequent Collaborators

7 joint publications

Klaus-Robert Müller

4 joint publications

Markus Meuwly

3 joint publications

Hartmut Maennel

3 joint publications

Huziel E Sauceda