• Correlation with the high-fidelity selectivity: the correlation between the simulated Xe/Kr selectivity of the COF x under (i) the fidelity-simulation and (ii) a high-fidelity simulation. If = 1/3 and this term is small (large), this simulation setup is downgraded (upgraded) because the outcome of this low-fidelity simulation cannot (can) inform us about the high-fidelity selectivity we ultimately wish to optimize.