where D is number of desirability functions, d i is the individual desirability function, and w i is the weight associated with d i . In our experiments, we used the RDKit implementation where D = 7, the desirability functions are Molecular Weight (MW), octanol-water partition coefficient (ALOGP) , number of hydrogen bond acceptors (HBA), number of hydrogen bond donors (HBD), Heavy atom counts ) in log scale grouped by the number of heavy atoms (x-axis) for our approach, REINVENT, and AE. Our approach produces a higher number of neighbors compared to the other two approaches. molecular polar surface area (PSA), number of rotatable bonds (ROTB), number of aromatic rings AROM, and the number of matches with respect to a curated reference set of 94 functional moieties that are potentially mutagenic, reactive or have unfavourable pharmacokinetic properties (ALERTS) . The desirability functions are associated with weights 0.66, 0.46, 0.05, 0.61, 0.06, 0.65, 0.48, 0.95, respectively. For further details, refer to the original QED publication .