No articles match
Double cross-validation workflow with gaQSAR4 months ago
Load packages and helper function | Prepare the data | Choose settings | Run double cross-validation | Optional parallel execution | Compare model sizes | Select a model size | Inspect the selected model size | Williams plot across outer folds | Best fitness plot | Permutation test | Save results | Summary
Train/test QSAR workflow with gaQSAR4 months ago
Load packages and helper function | Prepare the data | Choose settings | Split the data | Run the GA for several model sizes | Optional parallel execution | Predict the test set | Compare Q2 values | Williams plot, fitness plot and Observed versus Predicted plot | Select one model | Permutation test | Save results | Summary