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

<p>Code and data for the corresponding preprint:</p> <p>Impact of noise on inverse design: The case of NMR spectra matching<br> Dominik Lemm, Guido Falk von Rudorff, O. Anatole von Lilienfeld</p> <p>https://doi.org/10.48550/arXiv.2307.03969</p> <p><br> SI_DFT_geo.xyz and SI_DFT_NMR.txt belong to the QM9NMR paper<br> Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules<br> Amit Gupta, Sabyasachi Chakraborty and Raghunathan Ramakrishnan<br> Mach. Learn.: Sci. Technol. 2 (2021) 035010</p> <p>originally hosted here:<br> https://moldis-group.github.io/qm9nmr/<br> https://doi.org/10.17172/NOMAD/2021.10.16-1</p>