Quantum Computing for Nanomaterials: Accelerating Material Discovery

Abstract

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.

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