The standardised dataset consisted of 1.6M structures with 15 atomic types (C, O, N, S, F, Cl, N+, O-, Br, P, I, N-, B, Si, and Se). The number of heavy atoms in molecules was no more than 50. The canonical order of atoms in molecules was obtained from a breadth-first search (BFS) algorithm, similar as it was done by Mercado et al. 14 The curated ChEMBL data set was then split into a training set (80% of data or 1.3M molecules) and a test set (20% of data or 327K molecules) as it was done for the training of HyFactor architecture .