Equation 1 represents the MBE framework where individual GDML force fields are trained on intramolecular (i.e., 1-body) and intermolecular (i.e., 2-and 3-body) energies and forces. Energies and forces were calculated with ORCA v4.2.0 39,40 using secondorder Møller-Plesset perturbation (MP2) theory, the def2-TZVP basis set, and the frozen core approximation. This level of theory was chosen for its efficiency and accuracy for noncovalent interactions, but future applications of mbGDML are recommended to use the highest levels of quantum chemical theory available for training data. The Resolution of Identity (RI) approximation was only used for calculations containing 16 or more monomers. Additional calculation details and discussion can be found in the Electronic Supplementary Information (ESI).