Machine Learning-Driven Calibration of MODFLOW Models: Comparing Random Forest and XGBoost Approaches

The groundwater inverse problem has several challenges such as instability, non-uniqueness, and complexity, especially for heterogeneous aquifers. Solving the inverse problem is the traditional way to calibrate models, but it is both time-consuming and sensitive to errors in the measurements. This study explores the use of machine learning (ML) surrogate models, namely Random Forest (RF) and Extreme Gradient Boosting (XGBoost), to solve the inverse problem for the groundwater model calibration. Datasets for 20 hydraulic conductivity fields were created randomly based on statistics of hydraulic conductivity from the available data of the Northern Aquifer of Qatar, which was used as a case study. The corresponding hydraulic head values were obtained using MODFLOW simulations, and the data were used to train and validate the ML models. The trained surrogate models were used to estimate the hydraulic conductivity based on field observations. The results show that both RF and XGBoost have considerable predictive skill, with RF having better R² and RMSE values (R² = 0.99 for training, 0.93 for testing) than XGBoost (R² = 0.86 for training, 0.85 for testing). The ML-based method lowered the computational effort greatly compared to the classical solution of the inverse problem (i.e., using PEST) and still produced strong and reliable spatial patterns of hydraulic conductivity. This demonstrates the potential of machine learning models for calibrating complex groundwater systems.