Table summarizes the setup of this case study. As mentioned earlier, we adopt the parameters from the literature for the benchmark case. In the augmented case, we employ the screening-guided warm start. Following the Screening phase, the top 40 screened candidate molecules are passed on to the Fragmentation phase (N F in = 40). During fragmentation, the parameters W F (weighting of fragments) and S F (substitution of hydrogen atoms) are both set to True. Subsequently, the top 40 screened candidate molecules and the resulting fragment library are integrated into the Design phase, maintaining a population size of 40.