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ORCIDOliver T. Unke
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Journal Articles
- 2020
[j3]Oliver T. Unke
, Debasish Koner, Sarbani Patra, Silvan Käser, Markus Meuwly:
High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning. Mach. Learn. Sci. Technol. 1(1): 13001 (2020)- 2017
- [j2]Oliver T. Unke, Markus Meuwly:
Toolkit for the Construction of Reproducing Kernel-Based Representations of Data: Application to Multidimensional Potential Energy Surfaces. J. Chem. Inf. Model. 57(8): 1923-1931 (2017) - [j1]Polydefkis Diamantis, Oliver T. Unke, Markus Meuwly:
Migration of small ligands in globins: Xe diffusion in truncated hemoglobin N. PLoS Comput. Biol. 13(3) (2017)
Conference and Workshop Papers
- 2022
- [c3]J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller:
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems. NeurIPS 2022 - 2021
- [c2]Kristof Schütt, Oliver T. Unke, Michael Gastegger:
Equivariant message passing for the prediction of tensorial properties and molecular spectra. ICML 2021: 9377-9388 - [c1]Oliver T. Unke, Mihail Bogojeski, Michael Gastegger, Mario Geiger, Tess E. Smidt, Klaus-Robert Müller:
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities. NeurIPS 2021: 14434-14447
Informal and Other Publications
- 2024
- [i9]Oliver T. Unke, Hartmut Maennel:
E3x: E(3)-Equivariant Deep Learning Made Easy. CoRR abs/2401.07595 (2024) - [i8]Hartmut Maennel, Oliver T. Unke, Klaus-Robert Müller:
Complete and Efficient Covariants for 3D Point Configurations with Application to Learning Molecular Quantum Properties. CoRR abs/2409.02730 (2024) - [i7]J. Thorben Frank, Stefan Chmiela, Klaus-Robert Müller, Oliver T. Unke:
Euclidean Fast Attention: Machine Learning Global Atomic Representations at Linear Cost. CoRR abs/2412.08541 (2024) - 2023
- [i6]J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller, Stefan Chmiela:
From Peptides to Nanostructures: A Euclidean Transformer for Fast and Stable Machine Learned Force Fields. CoRR abs/2309.15126 (2023) - 2022
- [i5]Jonas Lederer, Michael Gastegger, Kristof T. Schütt, Michael Kampffmeyer, Klaus-Robert Müller, Oliver T. Unke:
Automatic Identification of Chemical Moieties. CoRR abs/2203.16205 (2022) - [i4]Oliver T. Unke, Martin Stöhr, Stefan Ganscha, Thomas Unterthiner, Hartmut Maennel, Sergii Kashubin, Daniel Ahlin, Michael Gastegger, Leonardo Medrano Sandonas, Alexandre Tkatchenko, Klaus-Robert Müller:
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations. CoRR abs/2205.08306 (2022) - [i3]J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller:
So3krates - Self-attention for higher-order geometric interactions on arbitrary length-scales. CoRR abs/2205.14276 (2022) - 2021
- [i2]Kristof T. Schütt, Oliver T. Unke, Michael Gastegger:
Equivariant message passing for the prediction of tensorial properties and molecular spectra. CoRR abs/2102.03150 (2021) - [i1]Oliver T. Unke, Stefan Chmiela, Michael Gastegger, Kristof T. Schütt, Huziel E. Sauceda, Klaus-Robert Müller:
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects. CoRR abs/2105.00304 (2021)
Coauthor Index
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