A deep learning model for chemical shieldings in molecular organic solids including anisotropy

DOI

Nuclear Magnetic Resonance (NMR) chemical shifts are powerful probes of local atomic and electronic structure that can be used to resolve the structures of powdered or amorphous molecular solids. Chemical shift driven structure elucidation depends critically on accurate and fast predictions of chemical shieldings, and machine learning (ML) models for shielding predictions are increasingly used as scalable and efficient surrogates for demanding ab initio calculations. However, the prediction accuracies of current ML models still lag behind those of the DFT reference methods they approximate, especially for nuclei such as 13C and 15N. Here, we introduce \shiftmlthree{}, a deep-learning model thatimproves the accuracy of predictions of isotropic chemical shieldings in molecular solids, and does so while also predicting the full shielding tensor. On experimental benchmark sets, we find root-mean-squared errors with respect to experiment for ShiftML that approach those of DFT reference calculations, with RMSEs of 0.53 ppm for 1H, 2.4 ppm for 13C, and 7.2 ppm for 15N, compared to DFT values of 0.49 ppm, 2.3 ppm, and 5.8 ppm, respectively.

Identifier
DOI https://doi.org/10.24435/materialscloud:kt-kd
Related Identifier https://doi.org/10.48550/arXiv.2506.13146
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:j6-np
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2721
Provenance
Creator Kellner, Matthias; Holmes, Jacob B.; Rodriguez-Madrid, Ruben; Viscosi, Florian; Zhang, Yuxuan; Emsley, Lyndon; Ceriotti, Michele
Publisher Materials Cloud
Contributor Kellner, Matthias; Holmes, Jacob B.; Rodriguez-Madrid, Ruben; Viscosi, Florian; Zhang, Yuxuan; Emsley, Lyndon; Ceriotti, Michele
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; application/zip
Discipline Materials Science and Engineering