Machine learning predictive model to estimate the photo-degradation performance of stannates and hydroxystannates photocatalysts on a variety of waterborne contaminants

Abstract

In this work, a comprehensive machine learning (ML) methodology was used to predict the degradation efficiency of different stannate and hydroxystannate photocatalysts on a wide range of waterborne pollutants. The structural, atomic features along with molecular fingerprints (MF) were used as descriptors of the crystalline phase of the photocatalysts and the organic compounds, respectively. The encoded features of the photocatalysts and contaminants along with the experimental variables of the degradation process are input to two ML models, named as RF (random forest) and KNN (K nearest neighbor). The RF model has achieved a very good prediction of the photocatalytic degradation efficiency (%) by different photocatalysts over a wide range of organic contaminants. The RF model performance was investigated by applying two different training strategies. The effects of different factors on photocatalytic degradation performance are further evaluated by feature importance analyses. Two illustrative applications on the use of the ML model for optimal photocatalyst selection and for assessing other types of photocatalysts for different environmental applications were provided.