Oliver T. Unke
Technische Universität Berlin
H-index: 19
Europe-Germany
Top articles of Oliver T. Unke
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
E3x: -Equivariant Deep Learning Made Easy | arXiv preprint arXiv:2401.07595 | Oliver T Unke Hartmut Maennel | 2024/1/15 |
Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments | Science Advances | Oliver T Unke Martin Stöhr Stefan Ganscha Thomas Unterthiner Hartmut Maennel | 2024/4/5 |
From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields | https://arxiv.org/pdf/2309.15126.pdf | J Thorben Frank Oliver T Unke Klaus-Robert Müller Stefan Chmiela | 2023/10 |
Accurate global machine learning force fields for molecules with hundreds of atoms | Science Advances | Stefan Chmiela Valentin Vassilev-Galindo Oliver T Unke Adil Kabylda Huziel E Sauceda | 2023 |
Automatic identification of chemical moieties | Physical Chemistry Chemical Physics | Jonas Lederer Michael Gastegger Kristof T Schütt Michael Kampffmeyer Klaus-Robert Müller | 2023 |
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems | Advances in Neural Information Processing Systems (NeurIPS) | Thorben Frank Oliver Unke Klaus-Robert Müller | 2022/12/6 |
SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects | Nature Communications | Oliver T Unke Stefan Chmiela Michael Gastegger Kristof T Schütt Huziel E Sauceda | 2021/5/1 |
Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies | Journal of Chemical Theory and Computation | Luis Itza Vazquez-Salazar Eric D Boittier Oliver T Unke Markus Meuwly | 2021/7/21 |
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities | Oliver T Unke Mihail Bogojeski Michael Gastegger Mario Geiger Tess Smidt | 2021/6/4 | |
Machine Learning Force Fields | Oliver T Unke Stefan Chmiela Huziel E Sauceda Michael Gastegger Igor Poltavsky | 2021/3/11 | |
Equivariant message passing for the prediction of tensorial properties and molecular spectra | Kristof T Schütt Oliver T Unke Michael Gastegger | 2021 | |
Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces | The Journal of Chemical Physics | Silvan Käser Oliver T Unke Markus Meuwly | 2020/6/3 |
Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces | New Journal of Physics | Silvan Käser Oliver T Unke Markus Meuwly | 2020/5/27 |
Thermal activation of methane by MgO+: temperature dependent kinetics, reactive molecular dynamics simulations and statistical modeling | Physical Chemistry Chemical Physics | Brendan C Sweeny Hanqing Pan Asmaa Kassem Jordan C Sawyer Shaun G Ard | 2020 |
High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning | Machine Learning: Science and Technology | Oliver T Unke Debasish Koner Sarbani Patra Silvan Käser Markus Meuwly | 2020/2/25 |
Co-Authors
