a are updated using the optimality criteria method 26 used in topology optimization for macroscopic material design. The similarities between this type of molecular design and topology optimization have already been pointed out in the context of LCAP. The use of the optimality criteria method in MDM is expected to lead to rapid optimization convergence. To obtain the update formula, we introduce the Lagrangian function with respect to constraint Eq. ( ): (6) where λ is the Lagrange multiplier. The optimality condition with respect to a is expressed as (7) Based on this equation, we obtain the scale factors B for updating a: