Calibrated uncertainty for molecular property prediction using ensembles of message passing neural networks.
Jonas BuskPeter Bjørn JørgensenArghya BhowmikMikkel N. SchmidtOle WintherTejs VeggePublished in: Mach. Learn. Sci. Technol. (2022)
Keyphrases
- message passing
- neural network ensemble
- neural network
- belief propagation
- distributed systems
- prediction accuracy
- factor graphs
- back propagation
- shared memory
- probabilistic inference
- three dimensional
- sum product algorithm
- markov random field
- approximate inference
- competitive learning
- distributed shared memory
- sum product
- junction tree
- graphical models
- artificial neural networks
- multilayer perceptron
- matrix multiplication
- free energy
- conditional probabilities
- graph cuts
- multi view
- linear programming
- machine learning