While physicochemical properties' distance to model was calculated with Euclidean distance, based on the preserved drug-like descriptors for each model architecture during the construction process, as outlined in Section 2.4. All predictions were categorized into four quartiles based on their mean Jaccard or Euclidean distance, as appropriate, from the compounds in the retraining set. To assess this quartile, the mean distance between the predicted molecule and all compounds in the retraining set was compared with the