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 GuptaSabyasachi ChakrabortyRaghunathan RamakrishnanPublished in: Mach. Learn. Sci. Technol. (2021)
Keyphrases
- support vector
- kernel function
- machine learning
- input space
- data sets
- chemical compounds
- data analysis
- data sources
- data processing
- database
- high quality
- statistical analysis
- input data
- nmr spectra
- statistical methods
- small number
- image data
- data structure
- training data
- data mining
- model selection
- logic programs
- high dimensional data
- missing data