Enhanced Pedotransfer Functions Through Optuna-Optimized Extreme Gradient Boosting: Application to Soil Water Retention Modeling

Soil water retention curves (SWRCs) are fundamental inputs for simulating vadose-zone processes, yet their direct measurement is labor-intensive and often impractical across large spatial domains. Pedotransfer functions (PTFs), therefore, provide an essential alternative for estimating SWRCs from readily measured soil properties. This study developed machine learning-based PTFs to estimate SWRCs using the UNSODA 2.0 database. An extreme gradient boosting (XGB) model was implemented and optimized using two Bayesian hyperparameter tuning frameworks, Hyperopt and Optuna, across eleven input scenarios incorporating combinations of textural, structural, and compositional soil attributes. Model performance was assessed using RMSE, R2, and Kling–Gupta efficiency (KGE). To prevent data leakage from the hierarchical structure of the UNSODA 2.0 database, a nested grouped cross-validation framework was employed, ensuring an unbiased assessment of model generalization performance across independent soil samples. The Optuna-tuned XGB model trained on the full feature set achieved the highest accuracy, with a test RMSE of 0.0183, R2 of 0.9815, and KGE of 0.9825, outperforming both the baseline and Hyperopt-optimized models. Feature importance and SHAP analyses indicated that soil texture dominated the estimations, while porosity, bulk density, and organic matter provided complementary improvements and particle density contributed marginally. These findings demonstrate that advanced hyperparameter optimization enhances the accuracy and interpretability of XGB-based PTFs, offering a robust framework for improved estimation of SWRCs in hydrological and soil-management applications.