LAGNet: better electron density prediction for LCAO-based data and drug-like substances

LAGNet: better electron density prediction for LCAO-based data and drug-like substances

Abstract 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) numeric...

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Bibliographic Details
Main Authors: Konstantin Ushenin, Kuzma Khrabrov, Artem Tsypin, Anton Ber, Egor Rumiantsev, Artur Kadurin
Format: Article
Language:English
Published: BMC 2025-04-01
Series:Journal of Cheminformatics
Subjects:
Electron density
Deep learning
Quantum chemistry
Linear combination of atomic orbitals
Online Access:https://doi.org/10.1186/s13321-025-01010-7
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