Descriptor-DNN model. 0D, 1D, and 2D 'classical' molecular descriptors (in total 1056 descriptors per molecule) were calculated by Mordred . The descriptors of API and coformers were concatenated, obtaining 2112 descriptors for each API-coformer pair. The features were standardized using standard scaling and passed through fully connected layers. We conducted hyperparameter optimization using the same strategy applied for DeepCocrystal (see Supporting Table ).