Advancing computational evaluation of adsorption via porous materials by artificial intelligence and computational fluid dynamics
Heyder Mhohamdi, Usama S. Altimari, Krunal N. Vaghela, Vinnakota Sai Vivek, S. S. Hota, Devendra Singh, Mahesh Manchanda, Shirin Shomurotova, Prakhar Tomar, Mohammad Mahtab Alam · Scientific Reports · 2025
A combination of artificial intelligence (AI) and computational fluid dynamics was carried out to advance the modeling of adsorption separation processes. A comparative examination of three AI-based regression models including Gaussian Process Regression (GPR), Multi-layer Perceptron (MLP), and Polynomial Regression (PR) was carried out to predict chemical concentrations of solute in a dataset with two input variables (x and y) and one output feature (C in mol/m 3 ). Employing gradient-based hyperparameter optimization, the results reveal that MLP outperforms GPR and PR with a significantly higher R 2 score (MLP: 0.999, GPR: 0.966, PR: 0.980) and lower RMSE (MLP: 0.583, GPR: 3.022, PR: 2.370). Moreover, MLP demonstrates the lowest Average Absolute Relative Deviation (AARD%) at 2.564%, compared to GPR’s 18.733% and PR’s 11.327%. Five-fold cross-validation confirms MLP’s reliability (R² = 0.998 ± 0.001, RMSE = 0.590 ± 0.015). These findings underscore the practical utility of machine learning models, especially MLP, for accurate chemical concentration in environmental monitoring and process optimization with particular application for adsorption process.