Carbohydrate NMR chemical shift predictions using E(3) equivariant graph neural networks.
Maria BånkestadKeven M. DorstGöran WidmalmJerk RönnolsPublished in: CoRR (2023)
Keyphrases
- neural network
- chemical compounds
- pattern recognition
- nuclear magnetic resonance
- random walk
- artificial neural networks
- nmr spectra
- graph theoretic
- directed graph
- graph representation
- neural nets
- genetic algorithm
- graph model
- weighted graph
- multilayer perceptron
- fuzzy logic
- bipartite graph
- multi layer
- directed acyclic graph
- feed forward
- neural network model
- connected components
- drug discovery
- graph based algorithm
- graph theory
- graph mining
- structured data
- back propagation