Prediction of arsenic (III) adsorption from aqueous solution using non-neural network algorithms

Heavy metals such as arsenic can be effectively removed through adsorption. Through material property evaluation and adsorption parameter optimization, machine learning (ML) modeling provides an alternative to lengthy laboratory experimentation. In this work, adsorption data from an earlier study employing a waste-material composite were used. To create prediction models, four non-neural network algorithms - support vector machines (SVM), Gaussian process regression (GPR), linear regression, and ensemble approaches - were used and contrasted with neural network algorithms. Nine predictors were utilized, ranging from adsorbent composition alterations to experimental circumstances. Using principal component analysis (PCA) and feature selection, together with the F-test and minimum redundancy maximum relevance (MRMR) algorithms for feature reduction, optimization was accomplished. With an R-squared of 0.939, mean absolute error (MAE) of 5.778, and root mean squared error (RMSE) of 7.119 for training and an R-squared of 0.942, MAE of 5.450, and RMSE of 6.870 for testing, the optimized GPR method offered the best predictive performance. The best R-squared values found for other algorithms were: SVM (0.922), linear regression (0.925), and ensemble (0.927). The most important variables influencing adsorption efficiency were initial arsenic concentration, time, and the iron salt content. Local interpretable model-agnostic explanations (LIME), partial dependence plot (PDP), and Shapley additive explanations (SHAP) plots were used to explain these results. This work shows that, based on model-derived parameters, non-neural network algorithms may efficiently simulate and optimize arsenic adsorption tests, providing a trustworthy substitute for neural network techniques and markedly increasing adsorption efficiency.