The study used an AL algorithm to navigate adsorption scenarios on 1800 MOFs. The features of the GP model (𝐹) used for each MOF are fugacity (𝑓), surrogate Lennard-Jones parameters epsilon effective (𝜀) and sigma effective (𝜎), bond length (𝑙), and charges (𝑞); these are the parameters that the AL algorithm automatically selects at each iteration. The GP model uses those features to make adsorption predictions in the MOF (𝑁), mathematically 𝑁~𝐹(𝑓, 𝜀, 𝜎, 𝑙, 𝑞). Figure illustrates the AL convergence criteria set at 0.05 mol/kg GP mean uncertainty and the algorithm workflow across iterations for all MOFs analyzing GP mean uncertainty and R 2 behavior.