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gaQSAR 1.2.3

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

• Initial release

These binaries (installable software) and packages are in development.
They may not be fully stable and should be used with caution. We make no claims about them.