TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials

5 February 2022

Papers citing "TorchMD-NET: Equivariant Transformers for Neural Network based Molecular Potentials"

12 / 112 papers shown

Title
$O(N^2)$ Universal Antisymmetry in Fermionic Neural Networks Tianyu Pang Shuicheng Yan Min-Bin Lin 21 3 0 26 May 2022
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials Ilyes Batatia Simon L. Batzner D. P. Kovács Albert Musaelian G. Simm R. Drautz Christoph Ortner Boris Kozinsky Gábor Csányi 19 133 0 13 May 2022
Simulate Time-integrated Coarse-grained Molecular Dynamics with Multi-Scale Graph Networks Xiang Fu T. Xie Nathan J. Rebello B. Olsen Tommi Jaakkola AI4CE 25 13 0 21 Apr 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 14 425 0 11 Apr 2022
Spin-Dependent Graph Neural Network Potential for Magnetic Materials Hongyu Yu Yang Zhong Liangliang Hong Changsong Xu W. Ren X. Gong Hongjun Xiang 19 14 0 06 Mar 2022
Equivariant Graph Attention Networks for Molecular Property Prediction Tuan Le Frank Noé Djork-Arné Clevert 11 21 0 20 Feb 2022
Transformer for Graphs: An Overview from Architecture Perspective Erxue Min Runfa Chen Yatao Bian Tingyang Xu Kangfei Zhao Wenbing Huang P. Zhao Junzhou Huang Sophia Ananiadou Yu Rong 14 137 0 17 Feb 2022
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic Raimondas Galvelis Alejandro Varela-Rial Stefan Doerr R. Fino Peter K. Eastman T. Markland J. Chodera Gianni de Fabritiis 11 38 0 20 Jan 2022
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 198 1,232 0 08 Jan 2021
Coarse Graining Molecular Dynamics with Graph Neural Networks B. Husic N. Charron Dominik Lemm Jiang Wang Adria Pérez ... Yaoyi Chen Simon Olsson Gianni de Fabritiis Frank Noé C. Clementi AI4CE 33 158 0 22 Jul 2020
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 144 446 0 16 Sep 2019
Effective Approaches to Attention-based Neural Machine Translation Thang Luong Hieu H. Pham Christopher D. Manning 216 7,924 0 17 Aug 2015