Predicting micropollutant removal through nanopore-sized membranes using several machine-learning approaches based on feature engineering

Abstract

Predicting the efficacy of micropollutant separation through functionalized membranes is an arduous endeavor. The challenge stems from the complex interactions between the physicochemical properties of the micropollutants and the basic principles underlying membrane filtration. This study aimed to compare the effectiveness of a modest dataset on various machine learning tools (ML) tools in predicting micropollutant removal efficiency for functionalized reverse osmosis (RO) and nanofiltration (NF) membranes. The inherent attributes of both the micropollutants and the membranes are utilized as input factors. The chosen ML tools are supervised algorithm (adaptive network-based fuzzy inference system (NF), linear regression framework (linear regression (LR)), stepwise linear regression (SLR) and multivariate linear regression (MVR)), and unsupervised algorithm (support vector machine (SVM) and ensemble boosted tree (BT)). The feature engineering and parametric dependency analysis revealed that characteristics of micropollutants, such as maximum projection diameter (MaxP), minimal projection diameter (MinP), molecular weight (MW), and compound size (CS), exhibited a notably positive impact on the correlation with removal efficiency. Model combination with key variables demonstrated high prediction accuracy in both supervised and unsupervised ML for micropollutant removal efficiency. An NF-grid partitioning (NF-GP) model achieved the highest accuracy with an R² value of 0.965, accompanied by low error metrics, specifically an RMSE and MAE of 3.65. It is owed to the handling of the complex spatial and temporal aspects of micropollutant data through division into consistent subsets facilitating improved identification of rejection efficiency and relationships. The inclusion of inputs with both negative and positive correlations introduces variability, amplifies the system responsiveness, and impedes the precision of predictive models. This study identified key micropollutant properties, including MaxP, MinP, MW, and CS, as crucial factors for efficient micropollutant rejection during real-time filtration applications. It also allowed the design of pore size of self-prepared membranes for the enhanced separation of micropollutants from wastewater.