We apply MDM to search for functional molecules with equilibrium geometries in various chemical spaces. First, the search for a molecule with high atomization energy in simple (BF, CO)CS is performed to verify the performance of the optimality criteria method. The results are compared with those in Ref. 10. Second, we search for a molecule with high electric dipole strength (EDS) in simple (N2, CO)CS and realistic chemical space (BN-doped benzene derivatives BnNnC6-2nH6, n = 1-3)CS. This work focuses on the proof of concept and is limited to applications to small chemical spaces. Future work will address larger chemical space and candidate molecules with considerably different equilibrium geometries. For the APDFT reference molecules, we used N2, CO, and benzene for (N2, CO)CS, (BF, CO)CS, and (BN-doped benzene derivatives)CS, respectively. The reference electronic structure theory is CCSD for (N2, CO)CS and (BF, CO)CS and Kohn-Sham DFT with the PBE0 functional for (BN-doped benzene derivatives)CS.