DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction

4 November 2020

Papers citing "DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction"

8 / 8 papers shown

Title
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction Ilan Mitnikov Joseph Jacobson 25 0 0 08 Oct 2024
Self-consistent Validation for Machine Learning Electronic Structure Gengyuan Hu Gengchen Wei Zekun Lou Philip Torr Wanli Ouyang Han-Sen Zhong Chen Lin 27 1 0 15 Feb 2024
Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materials Teddy Koker Keegan Quigley Eric Taw Kevin Tibbetts Lin Li 25 11 0 08 Dec 2023
Equivariant Neural Operator Learning with Graphon Convolution Chaoran Cheng Jian-wei Peng 16 3 0 17 Nov 2023
Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach Phillip Pope David Jacobs 32 2 0 28 Oct 2023
Electronic-structure properties from atom-centered predictions of the electron density Andrea Grisafi Alan M Lewis M. Rossi Michele Ceriotti 25 19 0 28 Jun 2022
Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solids Peter Bjørn Jørgensen Arghya Bhowmik 16 35 0 01 Dec 2021
Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum Chemistry Zhuoran Qiao Anders S. Christensen Matthew Welborn F. Manby Anima Anandkumar Thomas F. Miller 16 73 0 31 May 2021