Chemistry-informed Macromolecule Graph Representation for Similarity Computation and Supervised Learning.
Somesh MohapatraJoyce AnRafael Gómez-BombarelliPublished in: CoRR (2021)
Keyphrases
- graph representation
- similarity computation
- supervised learning
- similarity measure
- graph model
- collaborative filtering
- structural similarity
- cosine similarity
- similarity metrics
- similarity search
- active learning
- semi supervised
- machine learning
- training data
- search engine
- training set
- learning algorithm
- similarity join
- high dimensional
- structural information