From the 110 million compounds downloaded from PubChem using the chemfp implementation of the MaxMin algorithm, approximately 51 million were selected as a subset. From this subset, a training dataset of 50 million compounds and a testing dataset of 1 million compounds were chosen. Furthermore, from the 50 million subset, an additional 11 million compound subset was selected using the MaxMin algorithm. From this, a training set of 10 million compounds and a test set of 1 million compounds were selected. As a final step, from the 11 million compounds subset, a 1 million compound training set and a 250,000 test set were selected using the MaxMin algorithm.