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

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

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