Seguir
Oliver T. Unke
Oliver T. Unke
Senior Research Scientist at Google DeepMind
Dirección de correo verificada de google.com
Título
Citado por
Citado por
Año
Machine Learning Force Fields
OT Unke, S Chmiela, HE Sauceda, M Gastegger, I Poltavsky, KT Schütt, ...
Chemical Reviews 121 (16), 10142–10186, 2021
7542021
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
7382019
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
3842021
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
1852021
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
1102017
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
922018
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
682021
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
582020
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
562023
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
472018
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
442020
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
432019
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
392017
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems
T Frank, O Unke, KR Müller
Advances in Neural Information Processing Systems 36, 29400-29413, 2022
28*2022
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
272016
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
262020
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
252019
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
252019
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
242022
HSO3Cl: a prototype molecule for studying OH-stretching overtone induced photodissociation
JY Reyes, S Brickel, OT Unke, T Nagy, M Meuwly
Physical Chemistry Chemical Physics 18 (9), 6780-6788, 2016
182016
El sistema no puede realizar la operación en estos momentos. Inténtalo de nuevo más tarde.
Artículos 1–20