One hundred molecules with QED in the range of 0.6 to 0.7 were randomly selected from the ZINC dataset and used as starting molecules. The properties of the starting molecules used in this experiment are shown in Table2. For each molecule, a 20-step fragment-wise search was performed. Then, the atom-wise search was performed 100 steps for each molecule. As a result, the optimization was performed in 2,000 steps.