For two compound sets C and P (see Figure in the Methods section), which feature smaller (i.e., molecular weight <500 Da) and larger molecules (i.e., molecular weight >500 Da), respectively, the GNNIS-predicted ensembles were compared to ensembles extracted from explicit-solvent simulations. As shown in Figure for one of the compounds in water, the GNNIS-predicted ensembles are generally in good agreement with the explicit reference. The results for all other solvent-compound combinations are provided in SI Figures and for sets C and P, respectively.