Comparison of Ridge and Kernel Ridge Models in Predicting Thermal Stability of Zn-MOF Catalysts

Abstract

This study investigates machine learning-based quantitative structure-property relationship (QSPR) models for predicting the thermal stability of zinc metal-organic frameworks (Zn-MOF). Utilizing a dataset comprising 151 Zn-MOF compounds with relevant molecular descriptors, ridge (R) and kernel ridge (KR) regression models were developed and evaluated. The results demonstrate that the R model outperforms the KR model in terms of prediction accuracy, with the R model exhibiting exceptional performance (R² = 0.999, RMSE = 0.0022). While achieving high accuracy, opportunities for further improvement exist through hyperparameter optimization and exploration of polynomial functions. This research underscores the potential of ML-based QSPR models in predicting the thermal stability of Zn-MOF compounds and highlights avenues for future investigation to enhance model accuracy and applicability in materials science.