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

7 May 2019

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

9 / 9 papers shown

Title
Deep Neural Network for Phonon-Assisted Optical Spectra in Semiconductors Qiangqiang Gu S. K. Pandey Zhanghao Zhouyin 73 0 0 02 Feb 2025
Protein-Ligand Complex Generator & Drug Screening via Tiered Tensor Transform J. Mailoa Zhaofeng Ye J. Qiu Chang-Yu Hsieh Shengyu Zhang 43 3 0 03 Jan 2023
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials Albert J. W. Zhu Simon L. Batzner Albert Musaelian Boris Kozinsky 27 45 0 17 Nov 2022
Graph Neural Networks for Molecules Yuyang Wang Zijie Li A. Farimani GNN AI4CE 52 21 0 12 Sep 2022
Graph Neural Networks Accelerated Molecular Dynamics Zijie Li Kazem Meidani Prakarsh Yadav A. Farimani GNN AI4CE 32 53 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 256 1,244 0 08 Jan 2021
Geometric Prediction: Moving Beyond Scalars Raphael J. L. Townshend Brent Townshend Stephan Eismann R. Dror 19 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 33 92 0 26 Mar 2020
Differentiable Molecular Simulations for Control and Learning Wujie Wang Simon Axelrod Rafael Gómez-Bombarelli AI4CE 111 49 0 27 Feb 2020