This is the official implementation of LAGNet, a neural network for electron density prediction. The model is specifically optimized for drug-like small molecules and data from LCAO (Linear Combination of Atomic Orbitals) solvers.
Additionally, this repository includes independent implementations of the invariant and equivariant DeepDFT models.
We are currently migrating the code from a private repository to this public one. This process may take some time.
If you have any questions, please feel free to open an issue. We are happy to help!
https://doi.org/10.1186/s13321-025-01010-7
@article{ushenin2025lagnet,
title={LAGNet: better electron density prediction for LCAO-based data and drug-like substances},
author={Ushenin, Konstantin and Khrabrov, Kuzma and Tsypin, Artem and Ber, Anton and Rumiantsev, Egor and Kadurin, Artur},
journal={Journal of Cheminformatics},
volume={17},
number={1},
pages={65},
year={2025},
publisher={Springer}
}