Graph-neural-network potential energy surface to speed up Monte Carlo simulations of water cluster anions.
Alfonso GijónMiguel Molina-SolanaJuan Gómez-RomeroPublished in: J. Comput. Sci. (2024)
Keyphrases
- monte carlo simulation
- neural network
- monte carlo
- artificial neural networks
- markov chain
- directed graph
- proximity graph
- clustering algorithm
- genetic algorithm
- weighted graph
- data clustering
- bipartite graph
- d objects
- three dimensional
- graph mining
- nodes of a graph
- energy consumption
- random walk
- level set
- range data
- bp neural network
- graph structure
- graph model
- graph representation
- water quality
- carbon dioxide
- learning algorithm