3. Stereoisomer removal -The function rdmolops.RemoveStereochemistry was used to remove all the stereochemistry information contained within the molecules, followed by generating new SMILES representations for all the resulting molecular objects. Molecules that were previously differentiated only by the stereochemical information now have identical representations. Thus, we select only the unique molecules based on the SMILES representation. After this step, 11396.3 ± 23859.4 compounds were removed for the SD datasets (3.78% of the quantity at the previous filtering step), and 30.7 ± 92.3 for the DR datasets (2.49% compared to the previous step). We choose to remove this information because stereochemical annotation is not consistently recorded and not effectively exploited by many baseline methods.