Transformer-based de novo structure elucidation from MS/MS spectra — spectrum encoder + SMILES decoder with retrieval-augmented re-ranking against spectral libraries. PyTorch · RDKit · matchms · Streamlit demo.
deep-learning cheminformatics transformers pytorch computational-chemistry rdkit metabolomics mass-spectrometry ms-ms structure-elucidation streamlit molecular-generation matchms retrieval-augmented-generation smiles-generation
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Updated
Jul 7, 2026