This means that the efficiency and results of MDM depend on the chemical space. To examine this issue, the chemical space containing two candidate molecules was linearly interpolated, and we investigated the corresponding atomization energy and electric dipole strength (EDS) (Supporting Information). EDS is the norm of the electric dipole moment. The adopted chemical spaces are (N2, CO)CS, (BF, CO)CS, and (N2, BF)CS for the atomization energy and (N2, CO)CS for EDS, where