Transferable E(3) equivariant parameterization for Hamiltonian of
molecules and solids

Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids

28 October 2022

Papers citing "Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids"

11 / 11 papers shown

Title
Enhancing the Scalability and Applicability of Kohn-Sham Hamiltonians for Molecular Systems Yunyang Li Zaishuo Xia Lin Huang Xinran Wei Han Yang ... Zun Wang Chang-Shu Liu Jia Zhang Jia Zhang Mark B. Gerstein 121 2 0 26 Feb 2025
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 237 246 0 12 Oct 2021
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties Jigyasa Nigam M. J. Willatt Michele Ceriotti 35 58 0 24 Sep 2021
Heterogeneous relational message passing networks for molecular dynamics simulations Zun Wang Chong Wang Sibo Zhao Yong Xu Shaogang Hao Chang-Yu Hsieh B. Gu W. Duan 37 26 0 02 Sep 2021
GeoMol: Torsional Geometric Generation of Molecular 3D Conformer Ensembles O. Ganea L. Pattanaik Connor W. Coley Regina Barzilay K. Jensen W. Green Tommi Jaakkola AI4CE 81 136 0 08 Jun 2021
SE(3)-equivariant prediction of molecular wavefunctions and electronic densities Oliver T. Unke Mihail Bogojeski M. Gastegger Mario Geiger Tess E. Smidt Klaus-Robert Muller 53 92 0 04 Jun 2021
SpookyNet: Learning Force Fields with Electronic Degrees of Freedom and Nonlocal Effects Oliver T. Unke Stefan Chmiela M. Gastegger Kristof T. Schütt H. E. Sauceda K. Müller 191 252 0 01 May 2021
Unifying machine learning and quantum chemistry -- a deep neural network for molecular wavefunctions Kristof T. Schütt M. Gastegger A. Tkatchenko K. Müller R. Maurer AI4CE 71 388 0 24 Jun 2019
Fast Graph Representation Learning with PyTorch Geometric Matthias Fey J. E. Lenssen 3DH GNN 3DPC 212 4,334 0 06 Mar 2019
Tensor field networks: Rotation- and translation-equivariant neural networks for 3D point clouds Nathaniel Thomas Tess E. Smidt S. Kearnes Lusann Yang Li Li Kai Kohlhoff Patrick F. Riley 3DPC 82 966 0 22 Feb 2018
Neural Message Passing for Quantum Chemistry Justin Gilmer S. Schoenholz Patrick F. Riley Oriol Vinyals George E. Dahl 547 7,431 0 04 Apr 2017