Predicting Aqueous Solubility of Organic Molecules Using Deep Learning Models with Varied Molecular Representations.
Gihan PanapitiyaMichael GirardAaron HollasVijay MurugesanWei WangEmily SaldanhaPublished in: CoRR (2021)
Keyphrases
- learning models
- machine learning
- molecular structure
- learning algorithm
- molecular structures
- loss function
- virtual screening
- molecular interactions
- learning tasks
- learning problems
- semi supervised learning
- conditional random fields
- machine learning algorithms
- classification models
- machine learning models
- drug discovery
- chemical reactions
- pairwise
- sparse metric learning
- kernel methods