Accurate prediction of heats of formation by a combined method of B3LYP and neural network correction.
Jianming WuXin XuPublished in: J. Comput. Chem. (2009)
Keyphrases
- neural network
- prediction error
- computationally efficient
- high precision
- detection method
- high accuracy
- highly accurate
- bp neural network
- cost function
- experimental evaluation
- completely automatic
- prediction model
- computational cost
- support vector machine svm
- dynamic programming
- significant improvement
- computational complexity
- similarity measure
- classification accuracy
- basis functions
- artificial neural networks
- pairwise
- neural nets
- objective function
- error analysis