Our prediction pipeline is based on the MSNovelist model, using the intermediate fingerprint generation, and the language model for translating into SMILES (Figure ). The MSNovelist model architecture processes the spectra into CSI: FingerID representation. This representation is a common format for converting spectra into a more informative fingerprint based on potential substructures in the spectra . This approach has been used to search for the specific structure, based on the spectra, through large mass spectrometry databases, with varying degrees of success .