A Feature Engineering and XGBoost Framework for Prediction of TOC from Conventional Logs in the Dongying Depression, Bohai Bay Basin

Total organic carbon (TOC) is a critical parameter for evaluating shale source rock quality and hydrocarbon generation potential. However, accurate TOC estimation from conventional well logs remains challenging, especially in data-limited geological settings. This study proposes an optimized XGBoost model for TOC prediction using conventional logging data from the Shahejie Formation in the Dongying Depression, Bohai Bay Basin, China. We systematically transform four standard logs—resistivity, acoustic transit time, density, and neutron porosity—into 165 candidate features through multi-scale smoothing, statistical derivation, interaction term creation, and spectral transformation. A two-stage feature selection process, combining univariate filtering and recursive feature elimination and further refined by principal component analysis, identifies ten optimal predictors. The model hyperparameters are optimized via Bayesian search within the Optuna framework to minimize cross-validation error. The optimized model achieves an R2 of 0.9395, with a Mean Absolute Error (MAE) of 0.3392, a Root Mean Squared Error (RMSE) of 0.4259, and a Normalized Root Mean Squared Error (NRMSE) of 0.0604 on the test set, demonstrating excellent predictive accuracy and generalization capability. This study provides a reliable and interpretable methodology for TOC characterization, offering a valuable reference for source rock evaluation in analogous shale formations and sedimentary basins.