+: enhancing toxicity prediction across the chemical universe using graph neural networks.
Kyriakos SouliosPatrick ScheibeMatthias BerntJörg HackermüllerJana SchorPublished in: Bioinform. (2023)
Keyphrases
- neural network
- chemical compounds
- prediction accuracy
- artificial neural networks to predict
- prediction model
- drug discovery
- graph data
- graph representation
- graph databases
- neural network ensemble
- pattern recognition
- graph structure
- neural networks and support vector machines
- graph model
- bipartite graph
- graph theory
- random walk
- graph mining
- protein function prediction
- structured data
- neural network model
- recurrent neural networks
- fault diagnosis
- radial basis function network
- biological networks
- graph kernels
- multi layer perceptron
- prediction error
- directed graph
- subgraph isomorphism
- feed forward
- graph matching
- fuzzy logic