GlycoNMR: Dataset and benchmarks for NMR chemical shift prediction of carbohydrates with graph neural networks.
Zizhang ChenRyan Paul BadmanLachele FoleyRobert WoodsPengyu HongPublished in: CoRR (2023)
Keyphrases
- neural network
- chemical compounds
- artificial neural networks to predict
- prediction accuracy
- prediction model
- fuzzy logic
- prediction algorithm
- multi layer perceptron
- artificial neural networks
- neural network ensemble
- graph representation
- graph data
- graph theory
- protein function prediction
- graph model
- graph structure
- fault diagnosis
- back propagation
- benchmark datasets
- nmr spectra
- pattern recognition
- genetic algorithm
- directed acyclic graph
- radial basis function network
- drug discovery
- neural networks and support vector machines
- graph mining
- neural nets
- graph matching
- structured data
- graph partitioning
- synthetic datasets
- learning algorithm
- bipartite graph
- protein interaction
- recurrent neural networks
- contact map
- microarray
- random walk
- nuclear magnetic resonance
- semi supervised
- database