Based on previous work comparing single objective optimisation methods, we choose GB-EPI (with geometric mean as surrogate fitness function) as a representative baseline to compare against NSGA-II and NSGA-III. For GB-EPI, we choose four medicinally relevant features of interest to span the archive: molecular weight (ranged from 140 to 555), log(P) (0.0 to 7.0), TPSA (0 to 140), and molar refractivity (40 to 130). For fair comparison, molecules exceeding these ranges are excluded from the evolutionary populations of NSGA-II and NSGA-III during the benchmarks. Based on previous experience with GB-EPI, the archive size for was set to 150 and the batch size to 20. For NSGA-II, we used a population size of 100 (corresponding to the initial population) and a batch size of 20. For NSGA-III, we used the same batch size but experimentation guided us towards a smaller total evolutionary population: we settled on the use 25 reference directions, and a population size of 35 molecules.