TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations.
Raúl P. PeláezGuillem SimeonRaimondas GalvelisAntonio MirarchiPeter K. EastmanStefan DoerrPhilipp ThölkeThomas E. MarklandGianni De FabritiisPublished in: CoRR (2024)
Keyphrases
- neural network
- molecular dynamics
- molecular dynamics simulations
- high order
- neural network model
- back propagation
- self organizing maps
- numerical simulations
- three dimensional
- pattern recognition
- auto associative
- artificial neural networks
- higher order
- learning vector quantization
- radial basis function
- dna computing
- training algorithm
- training process
- bp neural network
- neural network is trained
- molecular structure
- feed forward
- fault diagnosis
- database
- genetic algorithm
- image reconstruction from projections
- learning algorithm
- feed forward neural networks
- prediction model
- simulation model
- pairwise
- image segmentation