Impact of noise on inverse design: The case of NMR spectra matching
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https://zenodo.org/record/8126379
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资源简介：
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
创建时间：
2023-09-19
