The integration of machine learning (ML) in materials science has accelerated the discovery and optimization of novel materials. However, classical ML approaches often face limitations in handling the increasing complexity and scale of modern datasets. Quantum machine learning (QML), leveraging quantum computing principles, offers a promising avenue to address these challenges. This study explores the application of the quantum support vector classifier (QSVC) to predict phase diagrams in the Al-Cu-Mg-Si-Zn quinary system. The prediction of the phase diagram of quinary systems contributes to the achievement of issues related to sustainable development goals by facilitating the creation of sophisticated materials that possess exceptional characteristics. This, in turn, promotes innovation and sustainable practices within the industrial sector. We used a comprehensive dataset from high-throughput CALPHAD calculations, and employed QSVC with advanced quantum feature transformations and kernel methods. Our results demonstrate significant improvements in predictive accuracy and efficiency compared to classical SVC, highlighting the potential of QML to advance material design.
The integration of machine learning (ML) in materials science has accelerated the discovery and optimization of novel materials. However, classical ML approaches often face limitations in handling the increasing complexity and scale of modern datasets. Quantum machine learning (QML), leveraging quantum computing principles, offers a promising avenue to address these challenges. This study explores the application of the quantum support vector classifier (QSVC) to predict phase diagrams in the Al-Cu-Mg-Si-Zn quinary system. The prediction of the phase diagram of quinary systems contributes to the achievement of issues related to sustainable development goals by facilitating the creation of sophisticated materials that possess exceptional characteristics. This, in turn, promotes innovation and sustainable practices within the industrial sector. We used a comprehensive dataset from high-throughput CALPHAD calculations, and employed QSVC with advanced quantum feature transformations and kernel methods. Our results demonstrate significant improvements in predictive accuracy and efficiency compared to classical SVC, highlighting the potential of QML to advance material design.
Abstract Quantum machine learning (QML) leverages the potential of machine learning (ML) to explore the subtle patterns in huge datasets of complex nature with quantum advantages. QML accelerates materials research with active screening of chemical space, identifying novel materials for practical applications, and classifying structurally diverse materials given their measured properties. This study analyzes the performance of three efficient quantum machine learning algorithms viz., variational quantum classifier (VQC), quantum support vector classifier (QSVC), and quantum neural networks (QNN) for distinguishing transition metal chalcogenides (TMCs) from transitional metal oxides (TMOs). By employing feature selection, classical machine learning achieves 100% accuracy whereas QML achieves the highest performance of 99% and 98% for test and train data respectively on QSVC. Further, to extend the QML models for structural and functional analysis of materials that cannot be inferred directly from the formula, stability analysis, and magnetic nature analysis on 1000 and 500 materials are performed, respectively. The stability analysis achieves 78% accuracy with QSVC and the magnetic nature analysis achieves 88% with QNN establishing the competence of QML models. This study proves that QML models are remarkable in materials classification and analysis which fuels the task of materials discovery in the future.
Quantum machine learning has emerged as a promising frontier, leveraging the principles of quantum computing to enhance classical algorithms. This paper proposes an optimized Quantum Support Vector Classifier (QSVC) for the classification of the MNIST dataset (a benchmark in handwritten digit recognition). We employ a Chebyshev Parameterized Quantum Circuit (PQC) with an increased number of qubits and layers, and utilize an existing projected quantum kernel method to effectively capture the complex patterns in the data. To enhance model robustness, data augmentation techniques are applied, and dimensionality reduction is performed using Principal Component Analysis (PCA). The proposed QSVC demonstrates competitive accuracy on both the training and testing datasets, highlighting the potential of quantum kernel methods in practical machine learning applications. A comparative analysis with classical Support Vector Machines (SVM) demonstrates the feasibility of quantum methods for high-dimensional classification tasks. Additionally, we investigate the impact of varying the number of qubits in the quantum circuit, providing in-depth insights into the scalability and performance trade-offs of quantum kernel methods.
With the increasing demand for high-performance materials in energy, healthcare, and electronics, the discovery of novel nanomaterials has become a critical area of research. Traditional methods for predicting material properties, such as Density Functional Theory (DFT) and classical machine learning (ML), often struggle with scalability and computational efficiency when dealing with complex, high-dimensional quantum systems. This study explores the potential of Quantum Machine Learning (QML) as a transformative tool for accelerating nanomaterial property prediction. By leveraging quantum computing frameworks like IBM Qi skit and PennyLane, quantum algorithms such as Quantum Support Vector Machines (QSVM) and Quantum Neural Networks (QNN) were applied to a real-world dataset containing 486 nanomaterial entries. Comparative analysis using performance metrics like MAE, RMSE, and R2 demonstrated that quantum models outperformed classical ones in both accuracy and adaptability to data complexity. Power BI was used for advanced visualization to interpret feature relationships, entropy levels, and prediction patterns across models. Key findings suggest that QML provides a promising alternative to conventional methods by offering faster, more accurate predictions, particularly for datasets with high entropy. While challenges remain—such as limited dataset scope and hardware access—this study lays the groundwork for broader adoption of QML in computational material science and calls for future research involving real quantum hardware and larger, more diverse datasets.
Quantum computing offers a powerful new paradigm for enhancing classical machine learning, particularly in classification tasks. In this paper, we examine the use of quantum kernels within Support Vector Classification (SVC) and compare their performance to classical SVC. Our experiments focus on the Iris and Wine datasets. For the Wine dataset, we applied Principal Component Analysis (PCA), reducing the feature space from 13 to 4 dimensions to improve computational efficiency. The results demonstrate that Quantum-enhanced SVC (QSVC) outperforms classical SVC, achieving an accuracy improvement from 96.15% with classical SVM to 98.05% with QSVC for the Wine dataset. Similarly, for the Iris dataset, classical SVC achieves near-perfect accuracy at 100%, while QSVC closely follows with 97.25% accuracy. These results highlight the capability of quantum kernels to improve both accuracy and efficiency in classification tasks, providing a promising direction for scalable quantum-classical hybrid systems in machine learning.
Quantum machine learning (QML) leverages the potential from machine learning to explore the subtle patterns in huge datasets of complex nature with quantum advantages. This exponentially reduces the time and resources necessary for computations. QML accelerates materials research with active screening of chemical space, identifying novel materials for practical applications and classifying structurally diverse materials given their measured properties. This study analyzes the performance of three efficient quantum machine learning algorithms viz., variational quantum eigen solver (VQE), quantum support vector machine (QSVM) and quantum neural networks (QNN) for the classification of transition metal chalcogenides and oxides (TMCs &TMOs). The analysis is performed on three datasets of different sizes containing 102, 192 and 350 materials with TMCs and TMOs labelled as +1 and -1 respectively. By employing feature selection, classical machine learning achieves 100% accuracy whereas QML achieves the highest performance of 99% and 98% for test and train data respectively on QSVC. This study establishes the competence of QML models in materials classification and explores the quantum circuits in terms of over-fitting using the circuit descriptors expressibility and entangling capability. In addition, the perspectives on QML in materials research with noisy intermediate scale quantum (NISQ) devices is given.
This study explores the performance of Quantum Support Vector Classifiers (QSVCs) and Quantum Neural Networks (QNNs) in comparison to classical models for machine learning tasks. By evaluating these models on the Iris and MNIST-PCA datasets, we find that quantum models tend to outperform classical approaches as the problem complexity increases. While QSVCs generally provide more consistent results, QNNs exhibit superior performance in higher-complexity tasks due to their increased quantum load. Additionally, we analyze the impact of hyperparameter tuning, showing that feature maps and ansatz configurations significantly influence model accuracy. We also compare the PennyLane and Qiskit frameworks, concluding that Qiskit provides better optimization and efficiency for our implementation. These findings highlight the potential of Quantum Machine Learning (QML) for complex classification problems and provide insights into model selection and optimization strategies