For consistent comparison with Kneiding et al. we construct our test set to match theirs. We create a test set that contains the maximum overlap between complexes with valid SMILES and the complexes used in their original test set of 5615 complexes. The Hückel SMILES set has the largest overlap with 5534 SMILES. As we observe the same trends for all three SMILES sets, the discussion is limited to the ML models trained on the Hückel SMILES. To ensure consistent comparison we also re-evaluate the models from Kneiding et al. on this smaller test set after re-training on the slightly larger training set. The models from Kneiding et al. are referred to as Baseline, u-NatQ, d-NatQ. Here, the Baseline model is trained on graphs informed with standard atom and bond properties. The u-NatQ and d-NatQ models are trained on graphs informed with NBO topology and attribution. u-NatQ on undirected graphs and d-NatQ on directed graphs.