Uncertainty-aware prediction of chemical reaction yields with graph neural networks.
Youngchun KwonDongseon LeeYoun-Suk ChoiSeokho KangPublished in: J. Cheminformatics (2022)
Keyphrases
- chemical reaction
- neural network
- prediction model
- pattern recognition
- prediction accuracy
- artificial neural networks to predict
- graph representation
- neural network ensemble
- protein function prediction
- genetic algorithm
- neural networks and support vector machines
- chemical reactions
- graph based algorithm
- prediction algorithm
- graph model
- artificial neural networks
- random walk
- directed acyclic graph
- graph theory
- multi layer perceptron
- directed graph
- bipartite graph
- neural network model
- graph structure
- recurrent neural networks
- multilayer perceptron
- radial basis function network
- prediction intervals
- structured data
- graph matching
- protein interaction
- predictive model
- activation function
- spanning tree
- graph databases
- fuzzy systems
- prediction error