How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?

Wang Y, Wei L, Liu L, Xu H, Ling H

DOI: 10.1186/s13321-026-01234-1
Published: 2026 Jul 31
Container: Journal of cheminformatics
Publisher: Not recorded
Open access: yes

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Cite this work

BibTeX

@article{allodium:10.1186/s13321-026-01234-1,
  title = {How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?},
  author = {Wang Y and Wei L and Liu L and Xu H and Ling H},
  year = {2026},
  journal = {Journal of cheminformatics},
  doi = {10.1186/s13321-026-01234-1},
  url = {https://doi.org/10.1186/s13321-026-01234-1}
}

RIS

TY  - JOUR
TI  - How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?
AU  - Wang Y
AU  - Wei L
AU  - Liu L
AU  - Xu H
AU  - Ling H
PY  - 2026
JO  - Journal of cheminformatics
DO  - 10.1186/s13321-026-01234-1
UR  - https://doi.org/10.1186/s13321-026-01234-1
ER  -

APA

Y, W., L, W., L, L., H, X., & H, L. (2026). How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?. Journal of cheminformatics. https://doi.org/10.1186/s13321-026-01234-1

Source records

pubmed · retrieved 2026-09-26T01:33:07.889Z