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"

27 / 27 papers shown

Title
Optimal Invariant Bases for Atomistic Machine Learning Alice Allen Emily Shinkle Roxana Bujack Nicholas Lubbers 37 0 0 30 Mar 2025
Pre-training Graph Neural Networks with Structural Fingerprints for Materials Discovery Shuyi Jia Shitij Govil Manav Ramprasad Victor Fung AI4CE 64 1 0 03 Mar 2025
A Survey of Graph Transformers: Architectures, Theories and Applications Chaohao Yuan Kangfei Zhao Ercan Engin Kuruoglu Liang Wang Tingyang Xu Wenbing Huang Deli Zhao Hong Cheng Yu Rong 49 4 0 23 Feb 2025
Equivariant Masked Position Prediction for Efficient Molecular Representation Junyi An C. Qu Yun-Fei Shi XinHao Liu Qianwei Tang Fenglei Cao Yuan Qi 35 0 0 12 Feb 2025
Relaxed Equivariance via Multitask Learning Ahmed A. A. Elhag T. Konstantin Rusch Francesco Di Giovanni Michael Bronstein 42 2 0 23 Oct 2024
Geometric Representation Condition Improves Equivariant Molecule Generation Zian Li Cai Zhou Xiyuan Wang Xingang Peng Muhan Zhang 40 1 0 04 Oct 2024
PlayMolecule pKAce: Small Molecule Protonation through Equivariant Neural Networks Nikolai Schapin Maciej Majewski Mariona Torrens-Fontanals Gianni de Fabritiis 19 1 0 15 Jul 2024
GeoMFormer: A General Architecture for Geometric Molecular Representation Learning Tianlang Chen Shengjie Luo Di He Shuxin Zheng Tie-Yan Liu Liwei Wang AI4CE 36 5 0 24 Jun 2024
Molecule Graph Networks with Many-body Equivariant Interactions Zetian Mao Jiawen Li Chen Liang Diptesh Das Masato Sumita Koji Tsuda Kelin Xia Koji Tsuda 35 1 0 19 Jun 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications Jiaqi Han Jiacheng Cen Liming Wu Zongzhao Li Xiangzhe Kong ... Zhewei Wei Deli Zhao Yu Rong Wenbing Huang Wenbing Huang AI4CE 34 20 0 01 Mar 2024
Triplet Interaction Improves Graph Transformers: Accurate Molecular Graph Learning with Triplet Graph Transformers Md Shamim Hussain Mohammed J. Zaki D. Subramanian ViT 26 4 0 07 Feb 2024
On the Completeness of Invariant Geometric Deep Learning Models Zian Li Xiyuan Wang Shijia Kang Muhan Zhang 31 2 0 07 Feb 2024
EGraFFBench: Evaluation of Equivariant Graph Neural Network Force Fields for Atomistic Simulations Vaibhav Bihani Utkarsh Pratiush Sajid Mannan Tao Du Zhimin Chen Santiago Miret Matthieu Micoulaut M. Smedskjaer Sayan Ranu N. M. A. Krishnan 24 19 0 03 Oct 2023
Fractional Denoising for 3D Molecular Pre-training Shi Feng Yuyan Ni Yanyan Lan Zhiming Ma Wei-Ying Ma DiffM AI4CE 38 25 0 20 Jul 2023
QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules Haiyang Yu Meng Liu Youzhi Luo A. Strasser X. Qian Xiaoning Qian Shuiwang Ji 8 20 0 15 Jun 2023
Generalist Equivariant Transformer Towards 3D Molecular Interaction Learning Xiangzhe Kong Wen-bing Huang Yang Liu 20 13 0 02 Jun 2023
FAENet: Frame Averaging Equivariant GNN for Materials Modeling Alexandre Duval Victor Schmidt A. Garcia Santiago Miret Fragkiskos D. Malliaros Yoshua Bengio David Rolnick 20 53 0 28 Apr 2023
Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size Albert Musaelian A. Johansson Simon L. Batzner Boris Kozinsky 22 48 0 20 Apr 2023
Dynamic Graph Representation Learning with Neural Networks: A Survey Leshanshui Yang Sébastien Adam Clément Chatelain AI4TS AI4CE 26 14 0 12 Apr 2023
GPS++: Reviving the Art of Message Passing for Molecular Property Prediction Dominic Masters Josef Dean Kerstin Klaser Zhiyi Li Sam Maddrell-Mander ... D. Beker Andrew Fitzgibbon Shenyang Huang Ladislav Rampášek Dominique Beaini 28 8 0 06 Feb 2023
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials Peter K. Eastman P. Behara David L. Dotson Raimondas Galvelis John E. Herr ... J. Chodera Benjamin P. Pritchard Yuanqing Wang Gianni de Fabritiis T. Markland 27 105 0 21 Sep 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 31 439 0 15 Jun 2022
Equivariant Graph Attention Networks for Molecular Property Prediction Tuan Le Frank Noé Djork-Arné Clevert 11 21 0 20 Feb 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 192 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 29 158 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 214 7,923 0 17 Aug 2015