Kernel Methods for Predicting Yields of Chemical Reactions.
Alexe L. HaywoodJoseph RedshawMagnus W. D. Hanson-HeineAdam TaylorAlex BrownAndrew M. MasonThomas GärtnerJonathan D. HirstPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- kernel methods
- chemical reactions
- chemical reaction
- learning problems
- kernel function
- machine learning
- support vector
- feature space
- support vector machine
- kernel matrix
- multiple kernel learning
- high dimensional feature space
- similarity function
- kernel pca
- learning tasks
- graph kernels
- kernel fisher discriminant analysis
- data sets
- kernel ridge regression
- learning frameworks
- kernel matrices
- kernel parameters
- kernel trick
- reproducing kernel hilbert space
- maximum margin