Stress and heat flux via automatic differentiation

2 May 2023

Papers citing "Stress and heat flux via automatic differentiation"

6 / 6 papers shown

Title
SchNetPack 2.0: A neural network toolbox for atomistic machine learning Kristof T. Schütt Stefaan S. P. Hessmann Niklas W. A. Gebauer Jonas Lederer M. Gastegger 32 61 0 11 Dec 2022
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems J. Frank Oliver T. Unke Klaus-Robert Muller 32 44 0 28 May 2022
Accurate Machine Learned Quantum-Mechanical Force Fields for Biomolecular Simulations Oliver T. Unke M. Stohr Stefan Ganscha Thomas Unterthiner Hartmut Maennel ... Daniel Ahlin M. Gastegger L. M. Sandonas A. Tkatchenko Klaus-Robert Muller AI4CE 50 18 0 17 May 2022
Machine Learning Force Fields Oliver T. Unke Stefan Chmiela H. E. Sauceda M. Gastegger I. Poltavsky Kristof T. Schütt A. Tkatchenko K. Müller AI4CE 70 897 0 14 Oct 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 38 93 0 26 Mar 2020
Machine learning for molecular simulation Frank Noé A. Tkatchenko K. Müller C. Clementi AI4CE 45 652 0 07 Nov 2019