The diversity amongst the predicted compounds was investigated. Firstly, for each set we sampled 10,000 compounds and calculated the pairwise Tanimoto similarity, based on the fingerprints, within each set. The distribution of the Tanimoto similarity is shown in Figure (left). Here we observe that the mean similarity amongs the USPTO compounds are slightly lower (0.12) compared to our prediction (0.14). In addition, the Murcko-scaffold was generated for each of the predicted products and the unique scaffolds were ranked based on the number of products compounds it described. In Figure (right), the percentage of product compounds described by the percentage of the ranked scaffolds is shown.