the FreeSolv data set , and BindingDB ) the data is often stored in a diverse range of file and storage formats which are not always documented, and in cases, not readily machine readable. Furthermore, the large amount of data, often containing many duplicate (or erroneously corrupted) data points , makes it prohibitively time consuming to manually curate training and test sets. Even once the training and test sets have been curated, the estimation of those sets using a given force field often requires a significant amount of human time to prepare the required input files and to perform analysis on the results, and requires significant compute time to perform the needed simulations for any estimated properties.