Machine Learning of Analytical Electron Density in Large Molecules Through Message-Passing-Reference-Cited by-同舟云学术

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Machine Learning of Analytical Electron Density in Large Molecules Through Message-Passing

Published:2021-05-19 Issue:6 Volume:61 Page:2658-2666
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Cuevas-Zuviría Bruno¹,Pacios Luis F.¹²^ORCID

Affiliation:

1. Centro de Biotecnología y Genómica de Plantas (CBGP, UPM-INIA), Universidad Politécnica de Madrid (UPM), Instituto Nacional de Investigación y Tecnología Agraria y Alimentaria (INIA), Campus de Montegancedo-UPM, 28223 Pozuelo de Alarcón, Madrid, Spain

2. Departamento de Biotecnología-Biología Vegetal, Escuela Técnica Superior de Ingeniería Agraria, Alimentaria y de Biosistemas (ETSIAAB), Universidad Politécnica de Madrid (UPM), 28040 Madrid, Spain

Funder

Universidad Politécnica de Madrid

Ministerio de Ciencia e Innovación

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c00227

Reference48 articles.

1. Machine learning unifies the modeling of materials and molecules

2. Machine Learning for Molecular Simulation

3. Quantum Chemistry in the Age of Machine Learning

4. Hierarchical modeling of molecular energies using a deep neural network

5. Machine learning of accurate energy-conserving molecular force fields

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1. Building an ab initio solvated DNA model using Euclidean neural networks;PLOS ONE;2024-02-15

2. Exploring protein–ligand binding affinity prediction with electron density-based geometric deep learning;RSC Advances;2024

3. Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles Simulations;Chemical Reviews;2023-10-23

4. A deep learning framework to emulate density functional theory;npj Computational Materials;2023-08-29

5. Machine Learning Electron Density Prediction Using Weighted Smooth Overlap of Atomic Positions;Nanomaterials;2023-06-13

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