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

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

5 February 2022

Philipp Thölke

Gianni De Fabritiis

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

15 / 115 papers shown

Title
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 140 27 0 12 Sep 2022
Graph Neural Network with Local Frame for Molecular Potential Energy Surface Xiyuan Wang Muhan Zhang 68 12 0 01 Aug 2022
Energy-Motivated Equivariant Pretraining for 3D Molecular Graphs Rui Jiao Jiaqi Han Wenbing Huang Yu Rong Yang Liu AI4CE 101 49 0 18 Jul 2022
Equiformer: Equivariant Graph Attention Transformer for 3D Atomistic Graphs Yi-Lun Liao Tess E. Smidt 187 246 0 23 Jun 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 95 502 0 15 Jun 2022
Pre-training via Denoising for Molecular Property Prediction Sheheryar Zaidi Michael Schaarschmidt James Martens Hyunjik Kim Yee Whye Teh Alvaro Sanchez-Gonzalez Peter W. Battaglia Razvan Pascanu Jonathan Godwin DiffM AI4CE 122 127 0 31 May 2022
So3krates: Equivariant attention for interactions on arbitrary length-scales in molecular systems J. Frank Oliver T. Unke Klaus-Robert Muller 85 44 0 28 May 2022
$O(N^2)$ Universal Antisymmetry in Fermionic Neural Networks Tianyu Pang Shuicheng Yan Min Lin 46 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 92 155 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 72 15 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 109 463 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 76 16 0 06 Mar 2022
Equivariant Graph Attention Networks for Molecular Property Prediction Tuan Le Frank Noé Djork-Arné Clevert 79 22 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 92 145 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 22 39 0 20 Jan 2022