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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. Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules. Mach. Learn. Sci. Technol., 2(3):35010, 2021. [doi]

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