A novel interpretable machine learning model approach for the prediction of TiO2 photocatalytic degradation of air contaminants

• Published in: Scientific reports 2024-06, Vol.14 (1), p.13070-15
• Main Authors: Schossler, Rodrigo Teixeira, Ojo, Samuel, Jiang, Zhuoying, Hu, Jiajie, Yu, Xiong
• Format: Article
• Language: English
• Subjects: 639/166/898; 704/172/4081; Air pollution; Bayesian analysis; Contaminants; Humanities and Social Sciences; Irradiation; Learning algorithms; Machine learning; Mathematical models; Molecular fingerprint; multidisciplinary; Nanoparticles; Neural networks; Optimization; Organic contaminants; Photo-degradation of air contaminants; Photocatalysis; Photodegradation; Predictions; Reaction rate constant; Science; Science (multidisciplinary); Titanium dioxide; Ultraviolet radiation
• ISSN: 2045-2322; 2045-2322
• DOI: 10.1038/s41598-024-62450-z

Air contaminants lead to various environmental and health issues. Titanium dioxide (TiO 2 ) features the benefits of autogenous photocatalytic degradation of air contaminants. To evaluate its performance, laboratory experiments are commonly used to determine the kinetics of the photocatalytic-degradation rate, which is labor intensive, time-consuming, and costly. In this study, Machine Learning (ML) models were developed to predict the photo-degradation rate constants of air-borne organic contaminants with TiO 2 nanoparticles and ultraviolet irradiation. The hyperparameters of the ML models were optimized, which included Artificial Neural Network (ANN) with Bayesian optimization, gradient booster regressor (GBR) with Bayesian optimization, Extreme Gradient Boosting (XGBoost) with optimization using Hyperopt, and Catboost combined with Adaboost. The organic contaminant was encoded through Molecular fingerprints (MF). Imputation method was applied to deal with the missing data. A generative ML model Vanilla Gan was utilized to create synthetic data to further augment the size of available dataset and the SHapley Additive exPlanations (SHAP) was employed for ML model interpretability. The results indicated that data imputation allowed for the full utilization of the limited dataset, leading to good machine learning prediction performance and preventing common overfitting problems with small-sized data. Additionally, augmenting experimental data with synthetic data significantly improved prediction accuracy and considerably reduced overfitting issues. The results ranked the feature importance and assessed the impacts of different experimental variables on the rate of photo-degradation, which were consistent with physico-chemical laws.