For the case of CH4 in IRMOF-1, a final MRE of 0.124 was achieved by the Q-learning agent after the maximum episodes of 10. The parameters for the Q-learning framework were optimized to be a 𝛼 of 0.001, a 𝛾 of 0.5, and an ɛ of 0.9. In Figure , we present the evolution of MRE with the episodes, with a significant rise in the MRE in the third episode. Additionally, figure displays the resulting comparison between the GCMC and GP-predicted adsorptions, showing good agreements. In Figure , we observe the pressure-sampled regions by the agents, which predominantly cover the low-and high-pressure regions. Finally, Figure also shows a good comparison between the simulated isotherm and the RL based GP-predicted isotherm.