The final ML model could be used in a well-designed workflow to find the best performing materials. For instance, structures with pores unable to accommodate xenon could be filtered out, followed by the application of a low-pressure selectivity calculation to eliminate selectivity values below a specified threshold. Finally, the structures that would encounter a drop in selectivity could be removed using the model. As a proof of concept, the methodology was tested on Xe/Kr separation, which represented one of the simplest adsorption systems (monoatomic species and the absence of electrostatic interactions). A similar approach could be generalized to other separation applications by calculating the infinite dilution energies with a more conventional method (e.g. Widom's insertion), while adjusting the definitions of descriptors to suit the adsorbates of interest.