Impact of noise on inverse design: The case of NMR spectra matching

Code and data for the corresponding preprint:

Impact of noise on inverse design: The case of NMR spectra matching
Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld

https://doi.org/10.48550/arXiv.2307.03969

SI_DFT_geo.xyz and SI_DFT_NMR.txt belong to the QM9NMR paper
Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
Amit Gupta, Sabyasachi Chakraborty and Raghunathan Ramakrishnan
Mach. Learn.: Sci. Technol. 2 (2021) 035010

originally hosted here:
https://moldis-group.github.io/qm9nmr/
https://doi.org/10.17172/NOMAD/2021.10.16-1