Journal of Multiscale Materials Informatics

Quantum Cryptography – Principles, Protocols, and Future Directions: A Review

2026-04-07T05:54:57+00:00

The rapid advancement of quantum computing poses a significant threat to classical cryptographic systems that rely on the computational hardness of mathematical problems such as integer factorization and discrete logarithm problems. In this context, quantum cryptography has emerged as a promising paradigm for secure communication based on the fundamental principles of quantum mechanics rather than on computational assumptions. This paper presents a comprehensive review of quantum cryptography, with a particular focus on Quantum Key Distribution (QKD), the most mature application. The study discusses the theoretical foundations of quantum security, including superposition, entanglement, and the No-cloning theorem, which collectively enable eavesdropping detection and guarantee information-theoretic security. Furthermore, the review examines major QKD protocols, such as BB84 and E91, as well as their advanced variants designed to address practical vulnerabilities and enhance performance. Recent progress in real-world implementations, including fiber-optic networks, free-space communication, and satellite-based systems such as the Micius satellite, is also analyzed. In addition, the paper highlights critical challenges related to scalability, hardware limitations, and security loopholes arising from imperfect devices. Finally, emerging research directions, including hybrid cryptographic frameworks that integrate quantum and post-quantum approaches, are discussed to provide insights into the future of secure communication. This review aims to provide a structured, up-to-date understanding of quantum cryptography, bridging the gap between theoretical developments and practical implementations, and emphasizing its crucial role in shaping next-generation cybersecurity systems.

Machine Learning-Assisted Prediction of Oxygen Evolution Reaction (OER) Activity for Catalyst Discovery: A Review

2026-03-27T09:20:24+00:00

The Oxygen Evolution Reaction (OER) is a fundamental process in electrochemical water splitting, playing a crucial role in sustainable hydrogen production. However, its intrinsically sluggish kinetics, involving complex four-electron transfer steps, remain a major bottleneck for efficient energy conversion. In recent years, Machine Learning (ML) has emerged as a powerful approach to accelerate catalyst discovery by enabling data-driven prediction of OER activity and reducing reliance on costly experimental and density functional theory (DFT) calculations. This review systematically summarizes recent advances in ML-assisted OER research, focusing on key aspects including dataset construction, descriptor engineering, model development, and performance evaluation. Various ML techniques, ranging from traditional algorithms such as Random Forest and Support Vector Machines to advanced deep learning approaches, are critically discussed in the context of catalyst screening and activity prediction. Particular attention is given to the role of physicochemical descriptors, including adsorption energies and electronic structure parameters, in governing model performance and interpretability. Furthermore, this review highlights current challenges, such as data scarcity, lack of standardization, and limited model generalization, while discussing emerging trends including active learning, explainable AI, and integration with high-throughput simulations. By providing a comprehensive overview, this work aims to guide future research toward the development of robust, interpretable, and scalable ML frameworks for accelerating the discovery of efficient OER catalysts.

Machine Learning-Assisted Discovery and Optimization of Sodium-Ion Batteries: A Review

2026-04-06T03:34:30+00:00

Sodium-ion batteries (SIBs) have emerged as a promising alternative to lithium-ion batteries due to the natural abundance, low cost, and wide geographic availability of sodium resources. However, their practical implementation is hindered by challenges such as lower energy density, slower ion diffusion, and limited cycle stability. In recent years, machine learning (ML) has been increasingly applied to accelerate the discovery, design, and optimization of SIB materials and systems. This review provides a comprehensive overview of ML applications in sodium-ion battery research, including electrode material discovery, electrolyte optimization, performance prediction, and degradation analysis. Various ML techniques, such as supervised learning, unsupervised learning, and deep learning, are discussed in relation to their roles in materials informatics. Additionally, challenges such as data scarcity, model interpretability, and transferability are critically analyzed. Finally, future perspectives on integrating ML with high-throughput experiments and quantum computing are highlighted to guide next-generation sodium-ion battery research.

Quantum Machine Learning Models, Limitations, and Opportunities in the NISQ Era: A Review

2026-04-06T06:37:49+00:00

Quantum machine learning (QML) has emerged as a promising interdisciplinary field that integrates principles of quantum computing with machine learning techniques to address complex computational challenges. By leveraging quantum phenomena such as superposition and entanglement, QML aims to enhance learning efficiency, improve model performance, and enable the exploration of high-dimensional feature spaces that are intractable for classical methods. This paper presents a comprehensive review of recent developments in QML, covering fundamental concepts, algorithmic taxonomies, data encoding techniques, implementation challenges, and real-world applications. Key approaches, including quantum support vector machines (QSVM), variational quantum circuits (VQC), and quantum neural networks (QNN), are systematically analyzed. Furthermore, critical challenges, including noisy intermediate-scale quantum (NISQ) limitations, barren plateaus, data encoding bottlenecks, and the lack of demonstrated quantum advantage, are discussed in detail. The review also highlights emerging applications in material informatics, energy systems, healthcare, and optimization problems. Finally, future research directions are outlined, emphasizing the need for advancements in quantum hardware, scalable algorithms, hybrid frameworks, and standardized benchmarking. This work aims to provide a structured perspective on the current state of QML and to identify opportunities in deploy it effectively in solve real-world problems.