DeepCocrystal exploits an intriguing property of the 'chemical language' of SMILES strings, whereby a given molecule can be represented via multiple SMILES strings . Deep-Cocrystal leverages such non-univocity to achieve two goals: (a) mitigate the class imbalance (by using different numbers of SMILES strings for positive and negative molecular pairs), and (b) estimate the uncertainty of its predictions.