As discussed above, ensuring the caviVes of the pore carrier remain available for guest molecules is pivotal to PL performance. Pore availability is largely dictated by the relaVve sizes of the solvent, the cavity aperture, and the terminal chains of the pore carrier, which may interpenetrate caviVes. While experimental efforts to assess size-exclusivity have evolved, they oben infer size-exclusivity by measuring enhancements in gas uptake over the neat solvents, and experimentaVon is an infeasible soluVon to screening the vast chemical space spanned by PLs, even when considering a sub-set of these in the form of POC-based PLs like we are here. ComputaVon offers a cost and resource effecVve alternaVve, and there are several computaVonal methods for assessing size-exclusivity; these range in complexity from large-scale, atomisVc molecular dynamics (MD) liquid simulaVons, to size comparison methods relying on staVc size measurements of pore carriers and solvent molecules. While effecVve, large-scale MD simulaVons are computaVonally intensive and prior studies have been limited to small (<10 models) datasets. Further, these methods require a new simulaVon for each pore carrier-solvent pair, and, as a result, is not feasibly implemented in potenVal, future HT workflows. While there are examples in the literature of size comparison methods (i.e., comparing porous cavity diameters with solvent diameters), current methods do not account for the dynamics of each of the systems, and thus, struggle with accuracy and robustness. Therefore, we developed an alternaVve and efficient computaVonal method for predicVng size-exclusivity.