Cited by 87Metabolomics and Mass Spectrometry StudiesMass Spectrometry Techniques and ApplicationsComputational Drug Discovery Methods

Annotating metabolite mass spectra with domain-inspired chemical formula transformers

Open access
Goldman, Samuel, Wohlwend, Jeremy, Stražar, Martin, Haroush, Guy, Xavier, Ramnik J., Coley, Connor W.·2023·Nature Machine Intelligence

Published version of a preprint

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Crossref · 10.1038/s42256-023-00708-3

Cites

73 of 73 references verified0 citation errors · 0 not checkable

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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
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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