A limitation of fingerprint-derived representations is that they are inherently local in nature, i.e., they do not capture long-range changes in the molecular structure. Since it became clear from a preliminary analysis of the BH9 subset that such phenomena, e.g., the formation or disintegration of a macrocycle throughout the reaction, can have an outsized effect on the functional approximation divergence (vide infra), we thus decided to concatenate a final 6-bit vector, encoding the information about the size of new rings formed/broken. Overall, the fingerprints were generated using radius r = [1, 2, 3] and dimensionality dim = [256, 512, 1024, 2048].