Bio-inspired MXene membranes for enhanced separation and anti-fouling in oil-in-water emulsions: SHAP explainability ML

Optimizing membrane performance for efficient water treatment is crucial for sustainable development and environmental protection, aligning with UN SDGs. This study involves experimental design, statistical reliability of small data, and explainable machine learning (ML) using SHAP (Shapley Additive Explanations). The research uses ML models and statistical tests to ensure data reliability and stationarity and investigate various membranes’ fouling and separation efficiency (MX-CM, PDMX-CM, and SPDMX-CM). Stationarity tests, including the Augmented Dickey–Fuller (ADF) and Phillips–Perron (PP) tests, revealed that MX-CM is stationary at level (I(0)), while PDMX-CM and SPDMX-CM required first differencing (I(1)) to achieve stationarity. SHAP analysis showed that in the fouling study, higher values of PDMX-CM and MX-CM positively influenced model predictions, with SHAP values of +0.09 for Cycle, −0.06 for PDMX-CM, and −0.06 for MX-CM. In the separation efficiency study, Cycle had a neutral impact (0.00), PDMX-CM had a slight positive effect, and MX-CM had a slight negative impact. These findings highlight the importance of ensuring data stationarity and utilizing SHAP for model explainability in predicting membrane performance. Accurate preprocessing and model interpretation enhance decision-making and optimization in membrane fouling and separation efficiency studies, ensuring robust and reliable ML models.