Data Analysis Technique
Construct large set of descriptors (TAE, WCD, PEST)
Perform feature selection:
- Sensitivity Analysis, GA or SVM
Construct SVM/PLS/NN models
- Good out-of-sample results don’t guarantee good generalization.
- Different validation sets give different models
- Many local minima in SVM pattern search
- Optimize
- Evaluate by Validation Set or Leave-one-out
Select and Bag best models to create final function