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

Prabowo, Wahyu Aji Eko
Akrom, Muhamad

Journal of Multiscale Materials Informatics
Vol. 2 No. 1 (2025): April

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