GPU-Accelerated Cosine Similarity for Tandem Mass Spectrometry
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Nov 4, 2025 - Jupyter Notebook
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matchms
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A Python library for the inspection, curation and interpretation of DBDI-MS data.
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Jan 10, 2025 - Python
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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Jul 7, 2026
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