Exploration of Chemical Space for Designing Functional Molecules Accounting for Geometric Stability

The design of functional molecules is regarded as searching for molecules with desired functionalities in chemical space populated by candidate molecules. Considering the geometric stability of molecules during the search process is crucial for designing realistic molecules. Here, we propose a method for designing functional molecules by exploring chemical space while explicitly accounting for geometric stability based on computational quantum alchemy. The proposed design method allows the simultaneous prediction of functional molecule in the equilibrium structure and its target desired property in an inverse design fashion without preparing the molecular geometries and performing brute-force screening. The applicability of the design method is proven by obtaining molecules with the desired atomization and electronic energies in various chemical spaces: (BF, CO), (CH₄, NH₃), 18 BN-doped benzene derivatives, and 3.1 × 10⁵ BN-doped phenanthrene derivatives.