Rapid prediction of full spin systems using uncertainty-aware machine learning.

ABSTRACT: Accurate simulation of solution NMR spectra requires knowledge of all chemical shift and scalar coupling parameters, traditionally accomplished by heuristic-based techniques or ab initio computational chemistry methods. Here we present a novel machine learning technique which combines uncertainty-aware deep learning with rapid estimates of conformational geometries to generate Full Spin System Predictions with UnCertainty (FullSSPrUCe). We improve on previous state of the art in accuracy on chemical shift values, predicting protons to within 0.209 ppm and carbons to within 1.213 ppm. Further, we are able to predict all scalar coupling values, unlike previous GNN models, achieving ³J_HH accuracies between 0.838 Hz and 1.392 Hz on small experimental dataset

SUBMITTER: Williams J 

PROVIDER: S-EPMC10566464 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature