Halogens were selected for the experiments because these atoms are, by definition, consistently labeled as non-SOM, even in cases where they indirectly participate in reactions. For instance, in a reaction where a hydroxyl group replaces an aromatic halogen atom, the label is assigned to the neighboring carbon atom. This characteristic makes halogens ideal for the second experiment, as it allows the creation of noisy examples in a controlled way. Halogens are also suitable for the first experiment because they are present in about 30% of the substrates in the original data set, enabling us to exclude a significant subset while still retaining enough data to train a model effectively.