For preliminary model training, we employed a group split across MOF structures of the K-C2 dataset, meaning that our held-out test set was made by segregating all of the data associated with a percentage of the available MOF structures rather than a percentage of the available training data. In this way, isotherm information from certain structures was seen by models for the first time only upon test set performance evaluation. The structural features that are used for modeling include RACs calculated with molSimplify and geometric features calculated by Zeo++ 59 (see Sec. 2 and Supporting Information Tables ). We also include pressure and temperature as features to make the model more adaptable to varying operating conditions.