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Carbohydrate NMR chemical shift prediction by GeqShift employing E(3) equivariant graph neural networks
Uppsala University, Sweden.
Stockholm University, Sweden.
Stockholm University, Sweden.
RISE Research Institutes of Sweden, Bioeconomy and Health, Material and Surface Design.ORCID iD: 0000-0001-5148-8390
2024 (English)In: RSC Advances, E-ISSN 2046-2069, Vol. 14, no 36, p. 26585-26595Article in journal (Refereed) Published
Abstract [en]

Carbohydrates, vital components of biological systems, are well-known for their structural diversity. Nuclear Magnetic Resonance (NMR) spectroscopy plays a crucial role in understanding their intricate molecular arrangements and is essential in assessing and verifying the molecular structure of organic molecules. An important part of this process is to predict the NMR chemical shift from the molecular structure. This work introduces a novel approach that leverages E(3) equivariant graph neural networks to predict carbohydrate NMR spectral data. Notably, our model achieves a substantial reduction in mean absolute error, up to threefold, compared to traditional models that rely solely on two-dimensional molecular structure. Even with limited data, the model excels, highlighting its robustness and generalization capabilities. The model is dubbed GeqShift (geometric equivariant shift) and uses equivariant graph self-attention layers to learn about NMR chemical shifts, in particular since stereochemical arrangements in carbohydrate molecules are characteristics of their structures. 

Place, publisher, year, edition, pages
Royal Society of Chemistry , 2024. Vol. 14, no 36, p. 26585-26595
Keywords [en]
Nuclear magnetic resonance spectroscopy; Graph neural networks; Mean absolute error; Molecular arrangements; Nuclear magnetic resonance chemical shifts; Organic molecules; Spectral data; Structural diversity; Substantial reduction; Traditional models; Two-dimensional; Chemical shift
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:ri:diva-75023DOI: 10.1039/d4ra03428gScopus ID: 2-s2.0-85202447341OAI: oai:DiVA.org:ri-75023DiVA, id: diva2:1895604
Note

The authors gratefully acknowledgethe LuxProvide teams for their expert support. This work wassupported by grants from the Swedish Research Council (2022-03014) and The Knut and Alice Wallenberg Foundation.

Available from: 2024-09-06 Created: 2024-09-06 Last updated: 2025-09-23Bibliographically approved

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Rönnols, Jerk

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