Uncertainty Quantification Using Neural Networks for Molecular Property Prediction.
Lior HirschfeldKyle SwansonKevin YangRegina BarzilayConnor W. ColeyPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- neural network
- prediction accuracy
- neural network ensemble
- prediction model
- pattern recognition
- artificial neural networks to predict
- feed forward
- drug design
- neural networks and support vector machines
- three dimensional
- genetic algorithm
- protein function prediction
- protein structure prediction
- prediction error
- radial basis function network
- multi layer perceptron
- fuzzy logic
- data sets
- inherent uncertainty
- prediction algorithm
- possibility theory
- multi layer
- rough sets
- artificial neural networks
- predictive model
- fuzzy systems
- neural nets
- learning algorithm
- multilayer perceptron
- neural network model
- self organizing maps
- fault diagnosis
- prediction intervals