As discussed in Section 3, the methods examined in the previous two case studies cannot explicitly handle mixed integer/categorical constraints. While post-hoc screening of infeasible solutions obtained from an unconstrained optimization may appear as a potential approach, the large number of constraints often renders such post-optimization exclusion computationally expensive and potentially inefficient in achieving convergence. Thus, direct comparisons with such methods are not practical. Instead, we benchmark our optimization results against those obtained using DoE-QM-CAMD -a CAMD framework tailored to incorporate quantum-mechanical (QM) calculations of rate con- stant and computational experimental design into the molecular design process.