Contains the workflow for creating UDM files of the data from the Solvent Selection paper (Amar et al.), representing the solvents as continuous valued vectors with Chem VAE (https://github.com/aspuru-guzik-group/chemical_vae), and using a surrogate model to predict the best solvent for conversion.
This is intended to be a proof of concept for using UDM in an automated, closed loop, workflow.