Fast Neural Network Approach for Direct Covariant Forces Prediction in
Complex Multi-Element Extended Systems

Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems

7 May 2019

Simon L. Batzner

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Papers citing "Fast Neural Network Approach for Direct Covariant Forces Prediction in Complex Multi-Element Extended Systems"

12 / 12 papers shown

Title
How simple can you go? An off-the-shelf transformer approach to molecular dynamics Max Eissler Tim Korjakow Stefan Ganscha Oliver T. Unke Klaus-Robert Müller Stefan Gugler 127 2 0 03 Mar 2025
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform J. Mailoa Zhaofeng Ye J. Qiu Chang-Yu Hsieh Shengyu Zhang 88 3 0 03 Jan 2023
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials Albert J. W. Zhu Simon L. Batzner Albert Musaelian Boris Kozinsky 66 49 0 17 Nov 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 160 28 0 12 Sep 2022
Efficient and Accurate Physics-aware Multiplex Graph Neural Networks for 3D Small Molecules and Macromolecule Complexes Shuo-feng Zhang Yang Liu Lei Xie GNN AI4CE 84 12 0 06 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 123 470 0 11 Apr 2022
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 72 60 0 06 Dec 2021
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 324 1,340 0 08 Jan 2021
Bayesian Force Fields from Active Learning for Simulation of Inter-Dimensional Transformation of Stanene Yu Xie Jonathan Vandermause Lixin Sun Andrea Cepellotti Boris Kozinsky 17 3 0 26 Aug 2020
Geometric Prediction: Moving Beyond Scalars Raphael J. L. Townshend Brent Townshend Stephan Eismann R. Dror 79 7 0 25 Jun 2020
Representations of molecules and materials for interpolation of quantum-mechanical simulations via machine learning Marcel F. Langer Alex Goessmann M. Rupp AI4CE 73 99 0 26 Mar 2020
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 196 49 0 27 Feb 2020