Get our free extension to see links to code for papers anywhere online!

Chrome logo  Add to Chrome

Firefox logo Add to Firefox

So3krates -- Self-attention for higher-order geometric interactions on arbitrary length-scales


May 28, 2022
J. Thorben Frank, Oliver T. Unke, Klaus-Robert Müller

Add code


   Access Paper or Ask Questions

  • Share via Twitter
  • Share via Facebook
  • Share via LinkedIn
  • Share via Whatsapp
  • Share via Messenger
  • Share via Email

Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations


May 17, 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

Add code


   Access Paper or Ask Questions

  • Share via Twitter
  • Share via Facebook
  • Share via LinkedIn
  • Share via Whatsapp
  • Share via Messenger
  • Share via Email

Automatic Identification of Chemical Moieties


Mar 30, 2022
Jonas Lederer, Michael Gastegger, Kristof T. Schütt, Michael Kampffmeyer, Klaus-Robert Müller, Oliver T. Unke

Add code


   Access Paper or Ask Questions

  • Share via Twitter
  • Share via Facebook
  • Share via LinkedIn
  • Share via Whatsapp
  • Share via Messenger
  • Share via Email

SE(3)-equivariant prediction of molecular wavefunctions and electronic densities


Jun 04, 2021
Oliver T. Unke, Mihail Bogojeski, Michael Gastegger, Mario Geiger, Tess Smidt, Klaus-Robert Müller

Add code


   Access Paper or Ask Questions

  • Share via Twitter
  • Share via Facebook
  • Share via LinkedIn
  • Share via Whatsapp
  • Share via Messenger
  • Share via Email

SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects


May 01, 2021
Oliver T. Unke, Stefan Chmiela, Michael Gastegger, Kristof T. Schütt, Huziel E. Sauceda, Klaus-Robert Müller

Add code


   Access Paper or Ask Questions

  • Share via Twitter
  • Share via Facebook
  • Share via LinkedIn
  • Share via Whatsapp
  • Share via Messenger
  • Share via Email

Equivariant message passing for the prediction of tensorial properties and molecular spectra


Feb 08, 2021
Kristof T. Schütt, Oliver T. Unke, Michael Gastegger

Add code


   Access Paper or Ask Questions

  • Share via Twitter
  • Share via Facebook
  • Share via LinkedIn
  • Share via Whatsapp
  • Share via Messenger
  • Share via Email

Machine Learning Force Fields


Oct 14, 2020
Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T. Schütt, Alexandre Tkatchenko, Klaus-Robert Müller

Add code


   Access Paper or Ask Questions

  • Share via Twitter
  • Share via Facebook
  • Share via LinkedIn
  • Share via Whatsapp
  • Share via Messenger
  • Share via Email