Molecular information is provided to the link prediction model by adding molecular fingerprints as the node features. The fingerprints used are the 1024-bit Morgan-like Fingerprint , generated using the RDKit toolkit . Also note that the CRKG only contains the reactant molecules but neglects information about the reaction product. In addition to the CRKG, a tabular dataset which contains the string representations, e.g., SMILES, of the reactants and product has been constructed for the product prediction task. This dataset contains the equivalent reactions that are represented by the positive links in the CRKG.