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JIMAT - Journal of Multiscale Materials Informatics - Vol. 2 Issue. 2 (2025)

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

Wise Herowati, Muhamad Akrom,



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.







DOI :


Sitasi :

0

PISSN :

EISSN :

3047-5724

Date.Create Crossref:

30-Dec-2025

Date.Issue :

11-Dec-2025

Date.Publish :

11-Dec-2025

Date.PublishOnline :

11-Dec-2025



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Resource :

Open

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