We computed Uniform Manifold Approximation and Projection (UMAP) embeddings for each fingerprint, using different metrics for each fingerprint numerical type as described in the Similarity metrics section. Each other parameter was set to its default value from the UMAP package. We focused our analysis on the first batch of 10,000 molecules we used for the pairwise correlation analysis, since using the entire dataset would have been computationally infeasible. We verified that the class distribution and the chemical diversity for each batch is consistent with the values obtained for the