ArticleChemical science2021
A framework for automated structure elucidation from routine NMR spectra.
Article in Chemical science, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 19 papers.
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Who cites it
19 citing papers in PubMed, 59 citations in OpenAlex.
- Predicting molecular structure from sparse NMR data, proof-of-concept using a graph neural network.Digital discovery · 2026Article
- End-to-end molecular structure elucidation from multimodal NMR spectra images using vision transformers.Chemical science · 2026Article
- End-to-end multimodal structure elucidation from raw spectra combining contrastive learning and evolutionary algorithms.Nature communications · 2026Article
- Unraveling the coordination isomerism by ligand hyperfine NMR shifts.Chemical science · 2026Article
- A Multimodal Representation Learning Framework for Molecular Graph and NMR Spectrum Alignment.Entropy (Basel, Switzerland) · 2026Article
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- SPECTRE: A Multimodal Spectral Transformer for Small Molecule Annotation.Journal of chemical information and modeling · 2026Article
- Assessing the Chemical Intelligence of Large Language Models.Journal of chemical information and modeling · 2026Article
- Towards automatically verifying chemical structures: the powerful combination ofChemical science · 2025Article
- IR Spectroscopy: From Experimental Spectra to High-Resolution Structural Analysis by Integrating Simulations and Machine Learning.The journal of physical chemistry. B · 2025Article
- DFT Structural and UV-Vis Spectral Insights into Photosensitivity of Vandetanib: A Dual EGFR/SARS-CoV-2 Mpro Inhibitor.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Automated Determination of the Molecular Substructure from Nuclear Magnetic Resonance Spectra Using Neural Networks.Journal of chemical information and modeling · 2025Article
- NMRExtractor: leveraging large language models to construct an experimental NMR database from open-source scientific publications.Chemical science · 2025Article
- NMR Based Methods for Metabolites Analysis.Analytical chemistry · 2025Review
- Accurate and Efficient Structure Elucidation from Routine One-Dimensional NMR Spectra Using Multitask Machine Learning.ACS central science · 2024Article
- Deductive machine learning models for product identification.Chemical science · 2024Article
- Microbiome metabolite quantification methods enabling insights into human health and disease.Methods (San Diego, Calif.) · 2024Review
- Problems, principles and progress in computational annotation of NMR metabolomics data.Metabolomics : Official journal of the Metabolomic Society · 2022Review
- Deep Learning-Based Method for Compound Identification in NMR Spectra of Mixtures.Molecules (Basel, Switzerland) · 2022Article
Corrections and comments
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Authors and funding
5 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Methods to automate structure elucidation that can be applied broadly across chemical structure space have the potential to greatly accelerate chemical discovery. NMR spectroscopy is the most widely used and arguably the most powerful method for elucidating structures of organic molecules. Here we introduce a machine learning (ML) framework that provides a quantitative probabilistic ranking of the most likely structural connectivity of an unknown compound when given routine, experimental one dimensional
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What OpenQuestion holds
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.