Machine Learning

Title Sort descending Summary
Chemical VAE Chemical Variational Autoencoder (chemical_VAE) is a free, open-source software for machine learning of molecular properties.
DeePMD-kit DeePMD-kit is an open-source package for constructing deep-neural network (DNN) representations of the interatomic potential energy surface (PES) derived from ab-initio data.
Minima-Preserving Neural Network Minima-Preserving Neural Network (MPNN) is a small Python library which builds an approximation of a potential energy surface given while respecting local minima locations and values provided by the user.
SorbMetaML an openā€source meta-learning model for the prediction of unary adsorption for nanoporous materials based on example adsorption data for a material
SorbNet SorbNet is a free, open-source deep neural network for the prediction of adsorption data for binary mixtures over large temperature and pressure ranges that can be used to optimize adsorption/desorption conditions.
SupramolecularVAE SupramolecularVAE is an open-source multi-component variational autoencoder for the property-guided inverse design of reticular frameworks including metal-organic frameworks and covalent-organic frameworks.

Machine Learning

Do you see an error on the site? Please report it.