We applied the identical definition from Section 3.2 to determine the neighborhood of a compound, where a compound is considered to be part of the neighborhood of a source compound if its Tanimoto similarity, calculated on ECFP4 with counts, is greater than or equal to 0.8. The distribution of neighbors grouped by heavy atom counts for our approach, REINVENT, and AE is illustrated in Figure . Evidently, our framework produces a larger number of neighbors compared to both REINVENT and AE.