MPNN + Analytic Density Model = Accurate electron densities
A3MD is a machine-learning framework for electron density prediction. It combines a predictor based on message-passing neural networks with an expansion in terms of a sum of Slaters. It converts the electron density into a sum of weighted electron density deformations of the isotropic electron density.
Results can be read on our latest article. Please, if you use this code, cite us as:
Machine Learning of Analytical Electron Density in Large Molecules Through Message-Passing
Bruno Cuevas-Zuviría and Luis F. Pacios
Journal of Chemical Information and Modeling Article ASAP
DOI: 10.1021/acs.jcim.1c00227
The package can be built in place using setuptools.
python -m build
pip install dist/a3mdnet-0.0.1-py3-none-any.whl
Please, don't hesistate to contact us for any feedback: cuevaszuviri [at] wisc.edu