space exploration and exploitation by leveraging Diversity Filters (DFs) as implemented in REINVENT. Buckets can be defined with limited size that keep track of unique scaffolds. Agent sampling of molecules containing identical scaffolds populate the same bucket. If a bucket is full, further sampling of the scaffold will cause the agent to receive a score of 0, regardless of the corresponding molecule's desirability, as assessed by the Scoring Function. This mechanism encourages agent exploration of diverse minima. For more details regarding DFs, see the work by Blaschke et al. The specific DF used in this work features buckets of size 25 and penalizes repeated sampling of Bemis-Murcko scaffolds. We note that as Link-INVENT generates linkers conditioned on a pair of input warheads, the warheads themselves are held constant. Thus, the DF effectively penalizes repeated sampling of the Bemis-Murcko scaffolds of the linker themselves. 41 "Linker ratio of rotatable bonds" provides control over the flexibility of proposed linkers.