Comparative Study of Classical, Quantum, and Hybrid Stacking Models for Predicting Corrosion Inhibition Efficiency Using QSAR Descriptors

Herowati, Wise
Akrom, Muhamad

Journal of Multiscale Materials Informatics
Vol. 2 No. 1 (2025): April

This study investigates the performance of classical, quantum, and hybrid classical-quantum stacking models in predicting Corrosion Inhibition Efficiency (IE%) using 14 QSAR descriptors. The hybrid model combines a Gradient Boosting Regressor (GBR) and a Quantum Support Vector Regressor (QSVR) through a meta-learner (Ridge Regression). Results show a significant improvement over traditional models. The hybrid stacking model achieved an R² of 0.834, an MSE of 8.123, an MAE of 2.371, and an RMSE of 2.850, outperforming both individual classical and quantum models. These results confirm the strength of hybrid models in capturing both complex nonlinear and quantum-interaction patterns in QSAR-based molecular prediction.