Through this work, we idenVfy four novel PLs featuring a scrambled 3 3 :13 -R mixture and demonstrate the viability of our computaVonal workflow. While we study single-solvent systems here, we expect the generalisability of our algorithms and workflow to be extensible to mixed solvent systems. Specifically, mixed solvent system solubility could also be predicted for more concentrated soluVons -on the basis that mixed solvents normally dissolve block co-polymers becer, and we are using a mixture of cages. This also may have implicaVons in the measured diffusivity of gases and viscosity. We expect the generalisability of the predicVon algorithms and theoreVcal-experimental workflow presented here to be advantageous for and extensible to the accelerated discovery of POC-based type III PLs, as well as PLs which incorporate other porous materials as the pore carrier.