Enhanced desalination with polyamide thin-film membranes using ensemble ML chemometric methods and SHAP analysis

Abstract

Addressing global freshwater scarcity requires innovative technological solutions, among which desalination through thin-film composite polyamide membranes stands out. The performance of these membranes plays a vital role in desalination, necessitating advanced predictive modeling for optimization. This study harnesses machine learning (ML) algorithms, including support vector machine (SVM), neural networks (NN), linear regression (LR), and multivariate linear regression (MLR), alongside their ensemble techniques to predict and enhance average water flux (AWF) and average salt rejection (ASR) essential metrics of desalination efficiency. To ensure model interpretability and feature importance analysis, SHapley Additive exPlanations (SHAP) were employed, providing both global and local insights into feature contributions. Initially, the individual models were validated, with NN demonstrating superior performance for both AWF and ASR, achieving the lowest mean absolute error (MAE = 0.001) and root mean squared error (RMSE = 0.0111) for AWF and an MAE = 0.0107 and RMSE = 0.0982 for ASR. The accuracy of predictions improved significantly with ensemble models, as evidenced by the near-perfect Nash-Sutcliffe efficiency (NSE) values. Specifically, the NN ensemble (NN-E) and Linear Regression ensemble (LR-E) reached an MAE and RMSE of 0.001 and 0.0111, respectively, for AWF. For ASR, NN-E reduced the MAE to 0.0013 and the RMSE to 0.0089, while LR-E maintained competitive performance with an MAE of 0.0133 and an RMSE of 0.0936. SHAP analysis revealed that features such as MDP and TMC were critical drivers of performance, with MDP showing the most significant positive impact on ASR. These findings demonstrate the dominance of ensemble methods over individual algorithms in predicting key desalination parameters. The enhanced precision in estimating AWF and ASR offered by these neuro-intelligent ensembles, combined with the interpretability provided by SHAP analysis, can lead to significant environmental and operational improvements in membrane performance, optimizing resource usage and minimizing ecological impacts. This study paves the way for integrating intelligent ML ensembles and SHAP-based interpretability into the practical field of membrane technology, marking a step forward toward sustainable and efficient desalination processes.