ChemGrapher: Optical Graph Recognition of Chemical Compounds by Deep Learning.
Martijn OldenhofAdam AranyYves MoreauJaak SimmPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- deep learning
- chemical compounds
- graph data
- unsupervised learning
- graph databases
- drug discovery
- subgraph isomorphism
- graph mining
- graph kernels
- machine learning
- structured data
- graph patterns
- structural features
- object recognition
- pattern recognition
- weakly supervised
- biological networks
- data sets
- random walk
- feature extraction
- directed graph
- graph model
- relational data
- connected components
- information extraction
- association rules
- mental models
- dimensionality reduction
- graph matching
- learning algorithm