NEWS
gaQSAR 1.2.3 (2026-06-24)
Improvements
- Improved Williams plot diagnostics and documentation for double cross-validation.
- Improved handling of single
gaQSAR objects versus lists of objects.
- Updated permutation-test p-values with a plus-one correction.
- Improved double cross-validation predictor selection frequencies.
- Updated examples, vignettes and documentation.
gaQSAR 1.2.1
Improvements
- Fix: permutation-test validation for
gaQSAR_dcv now reconstructs outer predictions from saved fold models (removes spurious validation warnings).
- Improved reproducibility:
bestSeed tracking and outer fold seed are stored and used consistently.
- Clarified documentation and messages for validation and CV bookkeeping.
gaQSAR 1.2.0
New Features
- Added nested cross-validation with outer CV (LOO/k-fold), inner LOOCV fitness, robust error handling, AD thresholds, verbose output option, and predictor stability metrics.
gaQSAR 1.0.1
New Features
- Added VIF (Variable Inflation Factor) scores
- Added counting of Williams plot objects with high residuals and leverages for both training and test sets
- GA-selected models now report adjusted R-squared alongside training R-squared
gaQSAR 1.0.0