Domain-informed graph neural networks: a quantum chemistry case study.
Jay MorganAdeline PaiementChristian KlinkePublished in: CoRR (2022)
Keyphrases
- case study
- neural network
- domain independent
- graph structure
- lessons learned
- pattern recognition
- artificial neural networks
- graph theoretic
- random walk
- graph representation
- genetic algorithm
- domain specific
- software development
- neural network model
- graph matching
- real world
- weighted graph
- edge weights
- training data
- spanning tree
- graph model
- multi layer
- graph theory
- neural nets
- data sets
- fault diagnosis
- sufficient conditions
- pairwise