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

Hybrid Quantum Neural Network for Predicting Corrosion Inhibition Efficiency of Organic Molecules

Herowati, Wise (Unknown)
Akrom, Muhamad (Unknown)



Article Info

Publish Date
11 Dec 2025

Abstract

Corrosion inhibition efficiency (IE%) prediction plays a central role in the computational discovery of high-performance organic inhibitors. Classical machine learning has shown promising results; however, its performance often deteriorates when learning non-linear interactions between quantum chemical descriptors. Meanwhile, quantum machine learning (QML) provides enhanced expressivity through quantum feature mapping but remains limited by NISQ-era hardware. In this study, we propose a Hybrid Quantum Neural Network (HQNN) integrating classical dense layers with variational quantum circuits (VQC) to predict the inhibition efficiency of organic corrosion inhibitors. Using a curated dataset of 660 molecules with DFT descriptors, the HQNN achieves an RMSE of 3.41 and R² of 0.958, outperforming classical regressors and pure VQC. The results demonstrate that hybrid quantum models offer a balanced trade-off between quantum advantage and practical feasibility in materials informatics.

Copyrights © 2025






Journal Info

Abbrev

jimat

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Computer Science & IT Industrial & Manufacturing Engineering Materials Science & Nanotechnology

Description

Journal of Multiscale Materials Informatics (JIMAT) is a peer-reviewed, open-access, free of APC (until December 2025), and published 2 times (April and October) in one year. JIMAT is an interdisciplinary journal emphasis on cutting-edge research situated at the intersection of materials science and ...