All four high-certainty predictions of DeepCocrystal (adenine and caffeine as 'positive' predictions, and rosmarinic acid and riboflavin as 'negative' predictions) were confirmed experimentally (Table ). To the best of our knowledge, the use of adenine and caffeine as coformers for diflunisal has not been previously reported. Future dissolution studies and activity assays will be needed to investigate whether this co-crystal leads to improvement in the solubility and pharmacokinetic profile of diflunisal, as observed in other caffeine-based systems . Furthermore, both selected high-uncertainty pairs (theobromine and xanthine) did not form co-crystals (Table ), indicating the usefulness of our uncertainty estimation approach to rule out false predictions. This experimental validation confirms the potential of DeepCocrystal to accelerate the discovery of novel cocrystal pairs, even with the structurally-similar selection of potential coformers selected in this study.