Oliver T. Unke

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 13

Top Topics

Message Passing

Arbitrary Length

Chemical Compounds

Top Venues

Mach. Learn. Sci. Technol.

J. Chem. Inf. Model.

Publications

Oliver T. Unke, Hartmut Maennel
E3x: E(3)-Equivariant Deep Learning Made Easy. CoRR (2024)
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 (2023)
J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller
So3krates - Self-attention for higher-order geometric interactions on arbitrary length-scales. CoRR (2022)
Jonas Lederer, Michael Gastegger, Kristof T. Schütt, Michael Kampffmeyer, Klaus-Robert Müller, Oliver T. Unke
Automatic Identification of Chemical Moieties. CoRR (2022)
J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems. NeurIPS (2022)
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 (2022)
Kristof Schütt, Oliver T. Unke, Michael Gastegger
Equivariant message passing for the prediction of tensorial properties and molecular spectra. ICML (2021)
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 (2021)
Oliver T. Unke, Mihail Bogojeski, Michael Gastegger, Mario Geiger, Tess Smidt, Klaus-Robert Müller
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities. NeurIPS (2021)
Kristof T. Schütt, Oliver T. Unke, Michael Gastegger
Equivariant message passing for the prediction of tensorial properties and molecular spectra. CoRR (2021)
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) (2020)
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) (2017)
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)