Explainable AI in drug discovery: self-interpretable graph neural network for molecular property prediction using concept whitening.
Michela ProiettiAlessio RagnoBiagio La RosaRino RagnoRoberto CapobiancoPublished in: Mach. Learn. (2024)
Keyphrases
- drug discovery
- drug design
- neural network
- chemical compounds
- subcellular localization
- virtual screening
- pharmaceutical industry
- early stage
- quantitative structure activity
- scientific data
- machine learning
- data mining
- expert systems
- query processing
- knn
- structured data
- graph databases
- protein structure prediction
- data analysis
- feature selection
- database