A novel coupling interpretable machine learning framework for water quality prediction and environmental effect...

Machine learning models (MLMs) have been increasingly used to forecast water pollution. However, the "black box" characteristic for understanding mechanism processes still limits the applicability of MLMs for water quality management in hydro-projects under complex and frequently artificial regulation. This study proposes an interpretable machine learning framework for water quality prediction coupled with a hydrodynamic (flow discharge) scenario-based Random Forest (RF) model with multiple model-agnostic techniques and quantifies global, local, and joint interpretations (i.e., partial dependence, individual conditional expectation, and accumulated local effects) of environmental factor implications. The framework was applied and verified to predict the permanganate index (COD_Mn) under different flow discharge regulation scenarios in the Middle Route of the South-to-North Water Diversion Project of China (MRSNWDPC). A total of 4664 sampling cases data matrices, including water quality, meteorological, and hydrological indicators from eight national stations along the main canal of the MRSNWDPC, were collected from May 2019 to December 2020. The results showed that the RF models were effective in forecasting COD_Mn in all flow discharge scenarios, with a mean square error, coefficient of determination, and mean absolute error of 0.006-0.026, 0.481-0.792, and 0.069-0.104, respectively, in the testing dataset. A global interpretation indicated that dissolved oxygen, flow discharge, and surface pressure are the three most important variables of COD_Mn. Local and joint interpretations indicated that the RF-based prediction model provides a basic understanding of the physical mechanisms of environmental systems. The proposed framework can effectively learn the fundamental environmental implications of water quality variations and provide reliable prediction performance, highlighting the importance of model interpretability for trustworthy machine learning applications in water management projects. This study provides scientific references for applying advanced data-driven MLMs to water quality forecasting and a reliable methodological framework for water quality management and similar hydro-projects.