Accession Number:

AD1105064

Title:

Rapid Prediction of NMR Spectral Properties With Quantified Uncertainty

Descriptive Note:

Journal Article - Open Access

Corporate Author:

University of Chicago Chicago United States

Personal Author(s):

Report Date:

2019-08-06

Pagination or Media Count:

7.0

Abstract:

Accurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation.Here we report the development of a novel machine learning technique for accurately predicting chemical shiftsof both 1H and 13C nuclei which exceeds DFT-accessible accuracy for 13C and 1H for a subset of nuclei, while beingorders of magnitude more performant. Our method produces estimates of uncertainty, allowing for robust and confidentpredictions, and suggests future avenues for improved performance.

Subject Categories:

  • Cybernetics
  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE