K) and ( . bar, K) and computed their methane deliverable capacities. Thus, (i) we know the optimal COF x * and (ii) as opposed to actually conducting molecular simulations of methane adsorption in a selected COF during the active search, we instead look up the result of the simulations (the deliverable capacity) from the data of Mercado et al. [ ]. Each data lookup, conceptually, represents conducting the two expensive molecular simulations of methane adsorption in a COF ourselves. N.b., that we look up data as opposed to conducting a simulation ourselves has no impact on the BO search efficiency when defined in terms of the number of COF evaluations needed to find the optimal COF. The exhaustive search of Mercado et al. [ ] allows us to readily evaluate the simulation-efficiency of different search strategies to find the optimal COF(s). We will compare the search efficiency of BO to random search, an evolutionary algorithm, and one-shot supervised learning. .