Wise, Herowati and Muhamad, Akrom (2025) Hybrid Quantum Neural Network for Predicting Corrosion Inhibition Efficiency of Organic Molecules. Journal of Multiscale Materials Informatics, 2 (2). pp. 48-54. ISSN 3047-5724
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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.
| Item Type: | Article |
|---|---|
| Subjects: | Q Science > Q Science (General) T Technology > T Technology (General) |
| Depositing User: | dladmin fts |
| Date Deposited: | 05 Feb 2026 08:55 |
| Last Modified: | 05 Feb 2026 08:55 |
| URI: | https://dl.futuretechsci.org/id/eprint/152 |
