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

Chrome logo  Add to Chrome

Firefox logo Add to Firefox

Constructing Effective Machine Learning Models for the Sciences: A Multidisciplinary Perspective


Nov 21, 2022
Alice E. A. Allen, Alexandre Tkatchenko

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

BIGDML: Towards Exact Machine Learning Force Fields for Materials


Jun 08, 2021
Huziel E. Sauceda, Luis E. Gálvez-González, Stefan Chmiela, Lauro Oliver Paz-Borbón, Klaus-Robert Müller, Alexandre Tkatchenko

Add code

* 15 pages, 8 figures, development of methodology and applications 

   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

Machine learning for molecular simulation


Nov 07, 2019
Frank Noé, Alexandre Tkatchenko, Klaus-Robert Müller, Cecilia Clementi

Add code

* No\'e F, Tkatchenko A, M\"uller KR, Clementi C. 2020. Machine learning for molecular simulation. Annu. Rev. Phys. Chem. 71 

   Access Paper or Ask Questions

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

Learning representations of molecules and materials with atomistic neural networks


Dec 11, 2018
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

Quantum-chemical insights from interpretable atomistic neural networks


Jun 27, 2018
Kristof T. Schütt, Michael Gastegger, 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

SchNet: A continuous-filter convolutional neural network for modeling quantum interactions


Dec 19, 2017
Kristof T. Schütt, Pieter-Jan Kindermans, Huziel E. Sauceda, Stefan Chmiela, Alexandre Tkatchenko, Klaus-Robert Müller

Add code

* Advances in Neural Information Processing Systems 30 (2017), pp. 992-1002 

   Access Paper or Ask Questions

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

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning


Sep 12, 2011
Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller, O. Anatole von Lilienfeld

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