Advance Sustainable Science, Engineering and Technology (ASSET)
Vol. 8 No. 2 (2026): February-April

Comparative Study of Classical and Quantum Machine Learning Models: Insights into Quantum Advantage in Materials Informatics

Tri Joko Harjanto, Aris (Unknown)
Dwi Purnomo, Hindriyanto (Unknown)
Hendry (Unknown)



Article Info

Publish Date
30 Apr 2026

Abstract

Quantum Machine Learning (QML) has emerged as a promising paradigm for addressing increasing computational and representational demands in materials informatics. While classical models such as Support Vector Machines (SVM) achieve strong predictive performance, they often struggle to capture complex, highly correlated interactions in high-dimensional materials data. QML addresses this challenge by leveraging quantum-mechanical principles to construct expressive feature embeddings, where prospective quantum advantage lies in generating feature spaces that are difficult to approximate classically. In this study, 1,000 crystalline compounds from the Open Quantum Materials Database (OQMD) are evaluated in a binary classification task based on formation-energy stability. The dataset is normalized, reduced to four dimensions via Principal Component Analysis (PCA), and encoded into quantum circuits. Three QML models—QSVM, VQC, and QNN—are benchmarked against a classical SVM using repeated stratified evaluation. Results show that the classical SVM achieves the highest accuracy (91.8% ± 0.012), followed by QSVM (60.8% ± 0.035), while VQC and QNN perform significantly worse. This gap is driven by limited qubit capacity, encoding inefficiencies, restricted circuit expressivity, and optimization challenges. Nevertheless, QSVM demonstrates stable performance, suggesting that potential quantum advantage may emerge from improved feature encoding and kernel design rather than deeper variational circuits.

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Journal Info

Abbrev

asset

Publisher

Subject

Chemistry Computer Science & IT Control & Systems Engineering Electrical & Electronics Engineering Industrial & Manufacturing Engineering

Description

Advance Sustainable Science, Engineering and Technology (ASSET) is a peer-reviewed open-access international scientific journal dedicated to the latest advancements in sciences, applied sciences and engineering, as well as relating sustainable technology. This journal aims to provide a platform for ...