Figure illustrates the outcomes for this specific adsorbate-adsorbent pair based on the identified best hyperparameter combinations. In Figure , the evolution of the MRE between the GP-predicted adsorption and ground truth adsorption is depicted as Q-learning episodes progress. Notably, the algorithm achieved a final MRE of 0.03. Figure presents a comparative analysis between the predicted and ground truth adsorption, demonstrating the model's predictive performance. Additionally, Figure visualizes the pressure space sampled by the RL agent, highlighting more sampling in the lower-pressure region. Finally, Figure shows a good comparison between the simulated isotherm and the GP-predicted isotherm, as directed by Qlearning.