EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields
for Atomistic Simulations

EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations

3 October 2023

Utkarsh Pratiush

Matthieu Micoulaut

N. M. A. Krishnan

Papers citing "EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations"

11 / 11 papers shown

Title
The Open MatSci ML Toolkit: A Flexible Framework for Machine Learning in Materials Science Santiago Miret Kin Long Kelvin Lee Carmelo Gonzales Marcel Nassar Matthew Spellings 54 19 0 31 Oct 2022
MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields Ilyes Batatia D. P. Kovács G. Simm Christoph Ortner Gábor Csányi 66 476 0 15 Jun 2022
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics Albert Musaelian Simon L. Batzner A. Johansson Lixin Sun Cameron J. Owen M. Kornbluth Boris Kozinsky 59 452 0 11 Apr 2022
TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials Philipp Thölke Gianni De Fabritiis AI4CE 70 195 0 05 Feb 2022
Equivariant message passing for the prediction of tensorial properties and molecular spectra Kristof T. Schütt Oliver T. Unke M. Gastegger 92 531 0 05 Feb 2021
Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules Johannes Klicpera Shankari Giri Johannes T. Margraf Stephan Günnemann 76 322 0 28 Nov 2020
Learning to Simulate Complex Physics with Graph Networks Alvaro Sanchez-Gonzalez Jonathan Godwin Tobias Pfaff Rex Ying J. Leskovec Peter W. Battaglia PINN AI4CE 131 1,088 0 21 Feb 2020
A Comprehensive Survey on Graph Neural Networks Zonghan Wu Shirui Pan Fengwen Chen Guodong Long Chengqi Zhang Philip S. Yu FaML GNN AI4TS AI4CE 722 8,517 0 03 Jan 2019
Graph Neural Networks: A Review of Methods and Applications Jie Zhou Ganqu Cui Shengding Hu Zhengyan Zhang Cheng Yang Zhiyuan Liu Lifeng Wang Changcheng Li Maosong Sun AI4CE GNN 1.1K 5,511 0 20 Dec 2018
Link Prediction Based on Graph Neural Networks Muhan Zhang Yixin Chen GNN 79 1,929 0 27 Feb 2018
DeepWalk: Online Learning of Social Representations Bryan Perozzi Rami Al-Rfou Steven Skiena HAI 252 9,779 0 26 Mar 2014