ADAPTIVE: leArning DAta-dePendenT, concIse molecular VEctors for fast, accurate metabolite identification from tandem mass spectra

Dai Hai Nguyen, Canh Hao Nguyen, Hiroshi Mamitsuka

Abstract: Metabolite identification is an important task in metabolomics to enhance the knowledge of biological systems. There have been a number of machine learning-based methods proposed for this task, which predict a chemical structure of a given spectrum through an intermediate (chemical structure) representation called molecular fingerprints. They usually have two steps: (i) predicting fingerprints from spectra; (ii) searching chemical compounds (in database) corresponding to the predicted fingerprints. Fingerprints are feature vectors, which are usually very large to cover all possible substructures and chemical properties, and therefore heavily redundant, in the sense of having many molecular (sub)structures irrelevant to the task, causing limited predictive performance and slow prediction.