Graph neural networks for materials science and chemistry.
Patrick ReiserMarlen NeubertAndré EberhardLuca TorresiChen ZhouChen ShaoHoussam MetniClint van HoeselHenrik SchopmansTimo SommerPascal FriederichPublished in: CoRR (2022)
Keyphrases
- materials science
- neural network
- graph representation
- fuzzy logic
- pattern recognition
- scientific data
- graph structure
- genetic algorithm
- directed acyclic graph
- related fields
- artificial neural networks
- graph model
- back propagation
- structured data
- directed graph
- self organizing maps
- graph mining
- bipartite graph
- neural network model
- prior knowledge
- computer science
- training data
- machine learning