Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers.
Qing-You ZhangJoão Aires-de-SousaPublished in: J. Chem. Inf. Model. (2005)
Keyphrases
- chemical reactions
- chemical reaction
- pattern recognition
- pattern classification
- classification accuracy
- support vector machine svm
- benchmark datasets
- image classification
- feature vectors
- classification scheme
- classification rules
- support vector
- machine learning
- classification process
- classification systems
- amino acids
- classification models
- decision trees
- classification algorithm
- cross validation
- preprocessing
- machine learning algorithms
- decision rules
- neural network
- classification method
- machine learning methods
- unsupervised learning
- network structure
- model selection
- nearest neighbor
- multi class
- support vector machine
- feature space
- clustering algorithm
- training set