Annotating metabolite mass spectra with domain-inspired chemical formula transformers
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CSI:FingerID and MIST utilize machine learning to predict these fingerprints directly from the MS/MS data.
“CSI:FingerID164 and MIST165 utilize machine learning to predict these fingerprints directly from the MS/MS data.”
From Connecting metabolome and phenotype: recent advances in functional metabolomics tools for the identification of bioactive natural products (2024) · cites this paper as [165]
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- Authors
- Goldman, S., Wohlwend, J., Stražar, M., Haroush, G., Xavier, R. J., & Coley, C. W.
- Affiliations
- Massachusetts Institute of Technology (US)
- Broad Institute (US)
- Corresponding author
- Coley, Connor W.
- Venue
- Nature Machine Intelligence
- Published
- 2023-08-17
- Volume
- 5
- Issue
- 9
- Pages
- 965-979
- ISSN
- 2522-5839 (ISSN-L)
- OpenAlex
- W4385955529
- Cited by
- 87
- References
- 73
- Citations by year
- 2026: 20 · 2025: 34 · 2024: 25 · 2023: 8
- FWCI
- 7.75
- Type
- journal article
- Language
- en
- Open access
- green
- doi.org
- Licence
- Locations
- Nature Machine Intelligence (publishedVersion)
- bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, cc-by-nc-nd)
- DSpace@MIT (Massachusetts Institute of Technology) (submittedVersion, cc-by-nc)
- Funders
- Machine Learning for Pharmaceutical Discovery and Synthesis consortium
- Takeda Healthcare AI Fellowship
- U.S. Department of Health & Human Services | National Institutes of Health (R01AI172147, P30DK043351)
- Topics
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Metabolomics and Mass Spectrometry Studies
- Physical Sciences › Chemistry › Spectroscopy › Mass Spectrometry Techniques and Applications
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Keywords
- transformer models, untargeted metabolomics, structure elucidation, mist, inflammatory bowel disease
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