Similarly, for IRMOF-1, the optimal hyperparameter combination was determined to be a 𝛼 of 0.01, 𝛾 of 0.9, and ɛ value of 0.5, with 10 episodes. A final MRE of 0.08 was accomplished by the last episode. The evolution of MRE scores is depicted in Figure with notable increases in MRE observed during the third and fourth episodes, which shows the iterative nature of the learning process. Figure illustrates the comparison between GP-predicted and GCMC adsorption in IRMOF-1, revealing robust agreement between the two predictions. In Figure , the pressure space sampled by the agent in IRMOF-1 indicates a predominant exploration of low-pressure regions, followed by high-pressure regions. In Figure , we show a good agreement between the simulated and RL-GP predicted isotherms. The sensitivity analysis, portrayed in Figures S4, reaffirms that the optimal model for IRMOF-1 also arises with an epsilon value of 0.5, thus emphasizing a consistent preference for exploration over exploitation in this adsorbate-adsorbent system.