Comparative evaluation of machine learning models for groundwater quality assessment

Contamination from pesticides and nitrate in groundwater is a significant threat to water quality in general and agriculturally intensive regions in particular. Three widely used machine learning models, namely, artificial neural networks (ANN), support vector machines (SVM), and extreme gradient boosting (XGB), were evaluated for their efficacy in predicting contamination levels using sparse data with non-linear relationships. The predictive ability of the models was assessed using a dataset consisting of 303 wells across 12 Midwestern states in the USA. Multiple hydrogeologic, water quality, and land use features were chosen as the independent variables, and classes were based on measured concentration ranges of nitrate and pesticide. This study evaluates the classification performance of the models for two, three, and four class scenarios and compares them with the corresponding regression models. The study also examines the issue of class imbalance and tests the efficacy of three class imbalance mitigation techniques: oversampling, weighting, and oversampling and weighting, for all the scenarios. The models' performance is reported using multiple metrics, both insensitive to class imbalance (accuracy) and sensitive to class imbalance (F1 score and MCC). Finally, the study assesses the importance of features using game-theoretic Shapley values to rank features consistently and offer model interpretability.