Following hyperparameter tuning and model training as outlined in Section 2.4, we evaluated both models on the test set (see Table ). Overall performance metrics showed only a minor decrease. However, halogen atoms comprised just 3% of the atoms in the test set (227 out of 24, 870), making it difficult to detect differences using standard metrics alone. A boxplot showing the distribution of predicted SOM-probabilities per atom type can be found in the Supporting Information, section S.9.