Graph Neural Network Interatomic Potential Ensembles with Calibrated Aleatoric and Epistemic Uncertainty on Energy and Forces.
Jonas BuskMikkel N. SchmidtOle WintherTejs VeggePeter Bjørn JørgensenPublished in: CoRR (2023)
Keyphrases
- neural network
- neural network ensemble
- energy minimization
- random walk
- graph representation
- connected components
- graph structure
- uncertain data
- artificial neural networks
- structured data
- spanning tree
- weighted graph
- decision trees
- competitive learning
- graph theory
- bp neural network
- associative memory
- graph matching
- fuzzy logic
- pattern recognition
- prediction model
- recurrent neural networks
- neural nets
- neural network model
- logic programs
- graph mining
- graph databases
- control system
- graph theoretic
- pairwise
- neural network is trained