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Evaluating Gate-Based Quantum Machine Learning Models on Quantum Chemistry Datasets

Prabowo, Wahyu Aji Eko and Akrom, Muhamad Evaluating Gate-Based Quantum Machine Learning Models on Quantum Chemistry Datasets. Journal of Multiscale Materials Informatics. ISSN 3047-5724

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Abstract

This study evaluates gate-based quantum machine learning (QML) models, including the Variational Quantum Classifier (VQC) and Quantum k-Nearest Neighbors (QkNN), on the QM9 quantum chemistry dataset for binary classification of molecular electronic properties. Using IBM Qiskit, both models were tested on simulators and real quantum hardware. Classical models (LightGBM, SVM, MLP) served as benchmarks. Results show classical models outperform quantum ones, with LightGBM achieving the highest AUC-ROC (0.901). However, VQC on simulators achieved a competitive AUC of 0.781, and real hardware still yielded performance above that of chance. Despite hardware constraints, quantum models demonstrated learning capability. The findings support hybrid quantum-classical systems as a promising near-term approach while quantum hardware continues to evolve.

Item Type: Article
Subjects: Q Science > Q Science (General)
T Technology > T Technology (General)
Depositing User: dladmin fts
Date Deposited: 16 Jun 2025 11:04
Last Modified: 16 Jun 2025 11:04
URI: https://dl.futuretechsci.org/id/eprint/122

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