| Machine Learning Force Fields OT Unke, S Chmiela, HE Sauceda, M Gastegger, I Poltavsky, KT Schütt, ... Chemical Reviews 121 (16), 10142–10186, 2021 | 1143 | 2021 |
| PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges OT Unke, M Meuwly Journal of Chemical Theory and Computation 15 (6), 3678-3693, 2019 | 962 | 2019 |
| Equivariant message passing for the prediction of tensorial properties and molecular spectra KT Schütt, OT Unke, M Gastegger Proceedings of the 38th International Conference on Machine Learning, 9377-9388, 2021 | 621 | 2021 |
| SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects OT Unke, S Chmiela, M Gastegger, KT Schütt, HE Sauceda, KR Müller Nature Communications 12, 7273, 2021 | 275 | 2021 |
| Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces OT Unke, M Meuwly Journal of Chemical Information and Modeling 57 (8), 1923-1931, 2017 | 131 | 2017 |
| Accurate global machine learning force fields for molecules with hundreds of atoms S Chmiela, V Vassilev-Galindo, OT Unke, A Kabylda, HE Sauceda, ... Science Advances 9 (2), eadf0873, 2023 | 123 | 2023 |
| SE(3)-equivariant prediction of molecular wavefunctions and electronic densities OT Unke, M Bogojeski, M Gastegger, M Geiger, T Smidt, KR Müller Advances in Neural Information Processing Systems 35, 2021 | 105 | 2021 |
| A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information OT Unke, M Meuwly The Journal of Chemical Physics 148 (24), 241708, 2018 | 101 | 2018 |
| High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning OT Unke, D Koner, S Patra, S Käser, M Meuwly Machine Learning: Science and Technology 1 (1), 013001, 2020 | 74 | 2020 |
| So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems T Frank, O Unke, KR Müller Advances in Neural Information Processing Systems 35, 29400-29413, 2022 | 63 | 2022 |
| Reactive dynamics and spectroscopy of hydrogen transfer from neural network-based reactive potential energy surfaces S Käser, OT Unke, M Meuwly New Journal of Physics 22 (5), 055002, 2020 | 57 | 2020 |
| Nonadiabatic effects in electronic and nuclear dynamics MP Bircher, E Liberatore, NJ Browning, S Brickel, C Hofmann, A Patoz, ... Structural Dynamics 4 (6), 061510, 2018 | 57 | 2018 |
| Exhaustive state-to-state cross sections for reactive molecular collisions from importance sampling simulation and a neural network representation D Koner, OT Unke, K Boe, RJ Bemish, M Meuwly The Journal of Chemical Physics 150 (21), 211101, 2019 | 52 | 2019 |
| Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics OT Unke, M Devereux, M Meuwly The Journal of Chemical Physics 147 (16), 161712, 2017 | 48 | 2017 |
| Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations U Rivero, OT Unke, M Meuwly, S Willitsch The Journal of Chemical Physics 151 (10), 104301, 2019 | 32 | 2019 |
| Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments OT Unke, M Stöhr, S Ganscha, T Unterthiner, H Maennel, S Kashubin, ... Science Advances 10 (14), eadn4397, 2024 | 31 | 2024 |
| Accurate machine learned quantum-mechanical force fields for biomolecular simulations OT Unke, M Stöhr, S Ganscha, T Unterthiner, H Maennel, S Kashubin, ... arXiv preprint arXiv:2205.08306, 2022 | 31 | 2022 |
| Isomerization and decomposition reactions of acetaldehyde relevant to atmospheric processes from dynamics simulations on neural network-based potential energy surfaces S Käser, OT Unke, M Meuwly The Journal of Chemical Physics 152 (21), 214304, 2020 | 31 | 2020 |
| Reactive molecular dynamics for the [Cl–CH3–Br]− reaction in the gas phase and in solution: a comparative study using empirical and neural network force fields S Brickel, AK Das, OT Unke, HT Turan, M Meuwly Electronic Structure 1 (2), 024002, 2019 | 28 | 2019 |
| Collision-induced rotational excitation in N: Comparison of computations and experiment OT Unke, JC Castro-Palacio, RJ Bemish, M Meuwly The Journal of chemical physics 144 (22), 224307, 2016 | 26 | 2016 |
M MeuwlyUniversity of BaselVerified email at unibas.ch