Abstract:
It is a great challenge to acquire novel Bi 2 WO 6 /MIL- 53(Al) (BWO/MIL) nanocomposites with excellent catalytic activity by the trial-and-error method in the vast untapped synthetic space. The degradation rate of Rhodamine B dye (DR RhB) can be used as the main parameter to evaluate the catalytic activity of BWO/MIL nanocomposites. In this work, a machine learning- based nanophotocatalyst module was developed to speed up the design of BWO/MIL with desirable performance. Firstly, the DR RhB dataset was constructed, and four key features related to the synthetic conditions of BWO/MIL were filtered by the forward feature selection method based on support vector regression (SVR). Secondly, the SVR model with radical basis function for predicting the DR RhB of BWO/MIL was established with the key features and optimal hyperparameters. The correlation coefficients (R) between predicted and experimental DR RhB were 0.823 and 0.884 for leave-one-out cross-validation (LOOCV) and the external test, respectively. Thirdly, potential BWO/MIL nanocomposites with higher DR RhB were discovered by inverse projection, the prediction model, and virtual screening from the synthesis space. Meanwhile, an online web service (http://1.14.49.110/online_predict/BWO2) was built to share the model for predicting the DR RhB of BWO/MIL. Moreover, sensitivity analysis was brought into boosting the model' s explainability and illustrating how the DR RhB of BWO/MIL changes over the four key features, respectively. The method mentioned here can provide valuable clues to develop new nanocomposites with the desired properties and accelerate the design of nano-photocatalysts.
Page(s):
127-127
DOI:
DOI not available
Published:
Journal: 4th International Conference of Sciences “Revamped Scientific Outlook of 21st Century, 2025” , November 12,2025, Volume: 1, Issue: 1, Year: 2025