Exposing the Limitations of Molecular Machine Learning with Activity Cliffs.
Derek van TilborgAlisa AlenichevaFrancesca GrisoniPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- machine learning
- machine learning methods
- pattern recognition
- machine learning algorithms
- knowledge acquisition
- feature selection
- activity patterns
- database
- computational biology
- knowledge discovery
- three dimensional
- learning algorithm
- information extraction
- computational intelligence
- computer vision
- human activities
- machine learning approaches
- drug design
- molecular structures
- inductive learning
- learning problems
- learning tasks
- kernel methods
- statistical methods
- computer science
- artificial intelligence
- data mining