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, Raghunathan Ramakrishnan

The requirement for accelerated and quantitatively accurate screening of nuclear magnetic resonance spectra across the small molecules chemical compound space is two-fold: (1) a ro…