Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry.
Hatem HelalJesun FirozJenna A. BilbreyMario Michael KrellTom MurrayAng LiSotiris S. XantheasSutanay ChoudhuryPublished in: CoRR (2022)
Keyphrases
- neural network
- prediction model
- prediction accuracy
- predictive model
- genetic algorithm
- random graphs
- graph theoretic
- historical data
- computational models
- statistical models
- probabilistic model
- prior knowledge
- classification models
- experimental data
- graph databases
- graph representation
- probability distribution
- models built