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DeepDFT: Neural Message Passing Network for Accurate Charge Density
  Prediction

DeepDFT: Neural Message Passing Network for Accurate Charge Density Prediction

4 November 2020
Peter Bjørn Jørgensen
Arghya Bhowmik
ArXiv (abs)PDFHTML

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

9 / 9 papers shown
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for
  Electron Density Prediction
E3STO: Orbital Inspired SE(3)-Equivariant Molecular Representation for Electron Density Prediction
Ilan Mitnikov
Joseph Jacobson
290
0
0
08 Oct 2024
Image Super-resolution Inspired Electron Density Prediction
Image Super-resolution Inspired Electron Density Prediction
Chenghan Li
Or Sharir
Shunyue Yuan
G. Chan
DiffM
252
12
0
19 Feb 2024
Self-consistent Validation for Machine Learning Electronic Structure
Self-consistent Validation for Machine Learning Electronic Structure
Gengyuan Hu
Gengchen Wei
Zekun Lou
Juil Sock
Wanli Ouyang
Han-Sen Zhong
Chen Lin
216
1
0
15 Feb 2024
Higher-Order Equivariant Neural Networks for Charge Density Prediction
  in Materials
Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materialsnpj Computational Materials (npj Comput Mater), 2023
Teddy Koker
Keegan Quigley
Eric Taw
Kevin Tibbetts
Lin Li
320
40
0
08 Dec 2023
Equivariant Neural Operator Learning with Graphon Convolution
Equivariant Neural Operator Learning with Graphon Convolution
Chaoran Cheng
Jian-wei Peng
210
7
0
17 Nov 2023
Towards Combinatorial Generalization for Catalysts: A Kohn-Sham
  Charge-Density Approach
Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density ApproachNeural Information Processing Systems (NeurIPS), 2023
Phillip Pope
David Jacobs
289
6
0
28 Oct 2023
Electronic-structure properties from atom-centered predictions of the
  electron density
Electronic-structure properties from atom-centered predictions of the electron densityJournal of Chemical Theory and Computation (JCTC), 2022
Andrea Grisafi
Alan M Lewis
M. Rossi
Michele Ceriotti
293
21
0
28 Jun 2022
Equivariant graph neural networks for fast electron density estimation
  of molecules, liquids, and solids
Equivariant graph neural networks for fast electron density estimation of molecules, liquids, and solids
Peter Bjørn Jørgensen
Arghya Bhowmik
253
59
0
01 Dec 2021
Informing Geometric Deep Learning with Electronic Interactions to
  Accelerate Quantum Chemistry
Informing Geometric Deep Learning with Electronic Interactions to Accelerate Quantum ChemistryProceedings of the National Academy of Sciences of the United States of America (PNAS), 2021
Zhuoran Qiao
Anders S. Christensen
Matthew Welborn
F. Manby
Anima Anandkumar
Thomas F. Miller
378
94
0
31 May 2021
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