Data-driven corrosion inhibition efficiency prediction model incorporating 2D–3D molecular graphs and inhibitor concentration

Following the construction of a dataset of cross-category corrosion inhibitors at different concentrations based on 1241 data from 184 research papers, a performance prediction model incorporating 2D–3D molecular graph representation and corrosion inhibitor concentration information was established. This model was shown to effectively predict...

Cross-category prediction of corrosion inhibitor performance based on molecular graph structures via a three-level message passing neural network model

Current experimental verification, computational modeling, and machine learning methods for predicting corrosion inhibition efficiency (IE) are limited to specific inhibitor categories with high cost and poor generalization. In this study, a cross-category corrosion inhibitor dataset is constructed and a three-level direct message passing...