ArticleJournal of cheminformatics2023
NMR shift prediction from small data quantities.
Article in Journal of cheminformatics, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed.
- A light-weight Graph Neural Network for the prediction ofJournal of cheminformatics · 2026Article
- Molecular Design with Artificial Intelligence: Progress and Perspectives for Small Molecules.Chemical reviews · 2026Review
- Exploring the Frontiers of Computational NMR: Methods, Applications, and Challenges.Chemical reviews · 2025Review
- Computation ofJournal of molecular modeling · 2025Article
- Exploring Molecular Heteroencoders with Latent Space Arithmetic: Atomic Descriptors and Molecular Operators.Molecules (Basel, Switzerland) · 2024Article
- Can Graph Machines Accurately EstimateMolecules (Basel, Switzerland) · 2024Article
- Accurate Prediction of NMR Chemical Shifts: Integrating DFT Calculations with Three-Dimensional Graph Neural Networks.Journal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Prediction of chemical shift in NMR using machine learning methods is typically done with the maximum amount of data available to achieve the best results. In some cases, such large amounts of data are not available, e.g. for heteronuclei. We demonstrate a novel machine learning model that is able to achieve better results than other models for relevant datasets with comparatively low amounts of data. We show this by predicting [Formula: see text] and [Formula: see text] NMR chemical shifts of small molecules in specific solvents.
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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.