DeepCocrystal shows superior performance and generalization capacity than existing approaches . When applied prospectively to identify coformer candidates, all high-certainty predictions of DeepCocrystal were confirmed experimentally -leading to the identification of two previously unreported diflunisal co-crystals. SMILES augmentation and uncertainty estimation resulted pivotal to achieve DeepCocrystal's performance, both in our in silico analysis and experimentally. To the best of our knowledge, this is the first application of "supramolecular language" processing to predict co-crystallization -opening novel opportunities in supramolecular chemistry.