Machine learning investigation to predict corrosion inhibition capacity of new amino acid compounds as corrosion inhibitors

Abstract

This scientific paper aims to investigate the best machine learning (ML) for predicting the corrosion inhibition efficiency (CIE) value of amino acid compounds. The study applied a quantitative structure–property relationship (QSPR) model based on an ML approach to predict the CIE values of three new amino acid compounds, namely L-asparagine (LA), L-isoleucine (LI), and L-proline (LP). The result is that the Gradient Boosting Regressor (GBR) model is proven to be the best predictive model based on the coefficient of determination (R2) and root mean square error (RMSE) metrics used. The study found that the three amino acid compounds LA, LI, and LP tested had high CIE values, ranging from 90.49% to 93.67%. These results are also relevant to the CIE values resulting from experimental studies and show a trend that is by the adsorption energy trend. This engineering breakthrough can be used to predict the corrosion inhibition properties of new compounds before experimental synthesis.