Quantum-chemical insights from interpretable atomistic neural networks.
Kristof T. SchüttMichael GasteggerAlexandre TkatchenkoKlaus-Robert MüllerPublished in: CoRR (2018)
Keyphrases
- neural network
- pattern recognition
- back propagation
- fuzzy systems
- quantum computation
- quantum computing
- neural network model
- fuzzy logic
- artificial neural networks
- genetic algorithm
- self organizing maps
- multi layer
- activation function
- data mining
- data sets
- sufficient conditions
- website
- feed forward
- training algorithm
- drug discovery
- adaptive resonance theory
- chemical reaction
- neural network is trained