Explainable Molecular Sets: Using Information Theory to Generate Meaningful Descriptions of Groups of Molecules.
Adam C. MaterMichelle L. CootePublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- information theory
- information theoretic
- statistical learning
- jensen shannon divergence
- statistical mechanics
- molecular structures
- conditional entropy
- kullback leibler divergence
- molecular interactions
- molecular structure
- statistical physics
- shannon entropy
- chemical reactions
- relative entropy
- ligand docking
- virtual screening
- mutual information
- interaction networks
- rate distortion theory