The model was evaluated on two publicly available data sets: the Therapeutic Target Database (TTD) and ChEMBL-series which consists of compound series from recent scientific publications extracted from the ChEMBL database . TTD contains clinically investigated drug candidates, which we used to investigate exhaustive sampling of the near-neighborhood for drug-like molecules. The compound series from publications contains only novel molecules that were not part of our training data, resulting in a out-of-distribution set of molecules that we cluster into chemical series based on the publication that they were extracted from.