ArticleNature methods2022
MSNovelist: de novo structure generation from mass spectra.
Article in Nature methods, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 103 papers.
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Who cites it
103 citing papers in PubMed.
- eCOMET: an R package for evaluating metabolic diversity and enrichment from LC-MS/MS data to test ecological hypotheses from individuals to ecosystems.The New phytologist · 2026Article
- Metabonaut: an open educational resource for learning reproducible, script-based untargeted LC-MS/MS metabolomics.Metabolomics : Official journal of the Metabolomic Society · 2026Review
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- Metabolite correlation networks reveal complex phenotypes of adaptation-driving mutations.Nature communications · 2026Article
- Automatic recognition of Pd ions in high-resolution mass spectra of multicomponent samples without visible fine isotope structures.Nature communications · 2026Article
- Vib2Mol: from vibrational spectra to molecular structures-a unified deep learning framework.Chemical science · 2026Article
- Machine learning-enabled chemical ecology for integrated pest management: from volatiles to field applications.Journal of insect science (Online) · 2026Review
- Metabolomic and biochemometric profiling of Tecoma stans with mechanistic insights of its in vitro cytotoxic activity.Scientific reports · 2026Article
- Foundation Models for Liquid Chromatography-High-Resolution Mass Spectrometry: A New Era beyond Labeled Datasets.Analytical chemistry · 2026Article
- Protocol for untargeted LC-MS/MS metabolomics annotation and differential abundance analysis using the SIRIUS Python client.STAR protocols · 2026Article
- How well can off-the-shelf LLMs elucidate molecular structures from mass spectra using chain-of-thought reasoning?Journal of cheminformatics · 2026Article
- SpecTUS: Spectral Translator for Unknown Structures Annotation from EI-MS Spectra.Analytical chemistry · 2026Article
- Trends in Computational Metabolomics: A Perspective on Five Years of Software Development, Challenges, and Opportunities (2021-2025).Analytical chemistry · 2026Review
- End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformers.Chemical science · 2026Article
- Large-scale discovery and annotation of substructure patterns in mass spectrometry profiles.Nature communications · 2026Article
- LipiDetective: a deep learning model for the identification of molecular lipid species in tandem mass spectra.Briefings in bioinformatics · 2026Article
- The MassBank contributions of the mFam collaboration.Metabolomics : Official journal of the Metabolomic Society · 2026Article
- Benchmarking MS/MS Featurization Strategies for Machine Learning-Driven Metabolite Structure Annotation.Journal of the American Society for Mass Spectrometry · 2026Article
- Decoding α-MoCSmall (Weinheim an der Bergstrasse, Germany) · 2026Article
- Count your bits: fingerprint benchmarking to assess broad chemical space representation.Journal of cheminformatics · 2026Article
43 more citing papers are in PubMed but not listed here.
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Current methods for structure elucidation of small molecules rely on finding similarity with spectra of known compounds, but do not predict structures de novo for unknown compound classes. We present MSNovelist, which combines fingerprint prediction with an encoder-decoder neural network to generate structures de novo solely from tandem mass spectrometry (MS
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.