Prediction of organic contaminant rejection by nanofiltration and reverse osmosis membranes using interpretable machine learning models

Efficiency improvement in contaminant removal by nanofiltration (NF) and reverse osmosis (RO) membranes is a multidimensional process involving membrane material selection and experimental condition optimization. It is unrealistic to explore the contributions of diverse influencing factors to the removal rate by trial-and-error experimentation. However, the advanced machine learning (ML) method is a powerful tool to simulate this complex decision-making process. Here, 4 traditional learning algorithms (MLR, SVM, ANN, kNN) and 4 ensemble learning algorithms (RF, GBDT, XGBoost, LightGBM) were applied to predict the removal efficiency of contaminants. Results reported here demonstrate that ensemble models showed significantly better predictive performance than traditional models. More importantly, this study achieved a compelling tradeoff between accuracy and interpretability for ensemble models with an effective model interpretation approach, which revealed the mutual interaction mechanism between the membrane material, contaminants and experimental conditions in membrane separation. Additionally, feature selection was for the first time achieved based on the aforementioned model interpretation method to determine the most important variable influencing the contaminant removal rate. Ultimately, the four ensemble models retrained by the selected variables achieved distinguished prediction performance (R2adj = 92.4 %-99.5 %). MWCO (membrane molecular weight cut-off), McGowan volume of solute (V) and molecular weight (MW) of the compound were demonstrated to be the most important influencing factors in contaminant removal by the NF and RO processes. Overall, the proposed methods in this study can facilitate versatile complex decision-making processes in the environmental field, particularly in contaminant removal by advanced physicochemical separation processes.