Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization.
Izhar WallachAbraham HeifetsPublished in: J. Chem. Inf. Model. (2018)
Keyphrases
- decision trees
- classification systems
- classification accuracy
- pattern recognition
- feature selection
- image classification
- supervised learning
- feature vectors
- preprocessing
- reinforcement learning
- classification scheme
- automatic classification
- machine learning methods
- pattern classification
- support vector
- machine learning algorithms
- data sets
- feature space
- document classification
- classification models
- high throughput
- classification method
- class labels
- benchmark datasets
- training samples
- feature extraction