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  4. Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances
 
research article

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

Ushenin, Konstantin
•
Khrabrov, Kuzma
•
Tsypin, Artem
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April 29, 2025
Journal Of Cheminformatics

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these methods use the plane wave (PW) numerical method as a source of ground-truth training data. However, the drug design field mostly uses the Linear Combination of Atomic Orbitals (LCAO) for computation of quantum properties. In this study, we focus on prediction of the electron density for drug-like substances and train- ing neural networks with LCAO-based datasets. Our experiments show that proper handling of large amplitudes of core orbitals is crucial for training on LCAO-based data. We propose to store the electron density with the stand- ard grids instead of the uniform grid. This allowed us to reduce the number of probing points per molecule by 43 times and reduce storage space requirements by 8 times. Finally, we propose a novel architecture based on the Deep- DFT model that we name LAGNet. It is specifically designed and tuned for drug-like substances and ∇2DFT dataset.

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Type
research article
DOI
10.1186/s13321-025-01010-7
Web of Science ID

WOS:001478648900002

PubMed ID

40301997

Author(s)
Ushenin, Konstantin

AIRI

Khrabrov, Kuzma

AIRI

Tsypin, Artem

AIRI

Ber, Anton

AIRI

Rumiantsev, Egor  

École Polytechnique Fédérale de Lausanne

Kadurin, Artur

AIRI

Date Issued

2025-04-29

Publisher

BMC

Published in
Journal Of Cheminformatics
Volume

17

Issue

1

Article Number

65

Subjects

Electron density

•

Deep learning

•

Quantum chemistry

•

Linear combination of atomic orbitals

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
COSMO  
Available on Infoscience
May 6, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/249809
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