Complex machine learning model needs complex testing: Examining predictability of molecular binding affinity by a graph neural network.
Tymofii Yu. NikolaienkoOleksandr GurbychMaksym DruchokPublished in: J. Comput. Chem. (2022)
Keyphrases
- neural network
- machine learning
- high level
- highly nonlinear
- neural network model
- real world
- neuron model
- graph representation
- associative memory
- complex systems
- computational model
- probabilistic model
- pattern recognition
- statistical methods
- prediction model
- fuzzy logic
- learning models
- network model
- backpropagation neural network
- objective function