At the plan stage, the MFBO algorithm judiciously selects the next simulation setup, completing the closed loop. This simulation plan constitutes two choices: (i) the COF x [n+1] in which to conduct simulations of Xe/Kr adsorption, and (ii) the fidelity [n+1] of the molecular simulation. The plan is judicious because it employs (i) the surrogate model-particularly, the posterior in eqn. 9-and (ii) running estimates of the computational runtimes of the low-and high-fidelity simulations, {τ [n]