An equation-free overview of MFBO (Fig. ) MFBO constitutes a simulation-analysis-plan feedback loop and results in a machine-curated sequence of high-and low-fidelity molecular simulations of Xe/Kr adsorption in candidate COFs. Fig. illustrates the feedback loop. The algorithms inside the loop are designed to minimize the computational runtime expended until we find the COF with the largest high-fidelity simulated Xe/Kr selectivity.