Assessing the Suitability of Boosting Machine-Learning Algorithms for Classifying Arsenic-Contaminated Waters: A Novel Model-Explainable Approach Using SHapley Additive exPlanations

Abstract

There is growing tension between high-performance machine-learning (ML) models and explainability within the scientific community. In arsenic modelling, understanding why ML models make certain predictions, for instance, “high arsenic” instead of “low arsenic”, is as important as the prediction accuracy. In response, this study aims to explain model predictions by assessing the relationship between influencing input variables, i.e., pH, turbidity (Turb), total dissolved solids (TDS), and electrical conductivity (Cond), on arsenic mobility. The two main objectives of this study are to: (i) classify arsenic concentrations in multiple water sources using novel boosting algorithms such as natural gradient boosting (NGB), categorical boosting (CATB), and adaptive boosting (ADAB) and compare them with other existing representative boosting algorithms, and (ii) introduce a novel SHapley Additive exPlanation (SHAP) approach for interpreting the performance of ML models. The outcome of this study indicates that the newly introduced boosting algorithms produced efficient performances, which are comparable to the state-of-the-art boosting algorithms and a benchmark random forest model. Interestingly, the extreme gradient boosting (XGB) proved superior over the remaining models in terms of overall and single-class performance metrics measures. Global and local interpretation (using SHAP with XGB) revealed that high pH water is highly correlated with high arsenic water and vice versa. In general, high pH, high Cond, and high TDS were found to be the potential indicators of high arsenic water sources. Conversely, low pH, low Cond, and low TDS were the main indicators of low arsenic water sources. This study provides new insights into the use of ML and explainable methods for arsenic modelling.