Artificial Intelligence in Materials Science and Engineering: Current Landscape, Key Challenges, and Future Trajectorie
Iman Peivaste, Salim Belouettar, Francesco Mercuri, Nicholas Fantuzzi, Hamidreza Dehghani, Razieh Izadi, Halliru Ibrahim, Jakub Lengiewicz, Maël Belouettar-Mathis, Kouider Bendine, Ahmed Makradi, Martin Hörsch, Peter Klein, Mohamed El Hachemi, Heinz A. Preisig, Yacine Rezgui, Natalia Konchakova, Ali Daouadji
cond-mat.mtrl-scics.AIphysics.comp-phquant-phSubmitted Jan 18, 2026• Announced Jan 20, 2026
Artificial Intelligence is rapidly transforming materials science and engineering, offering powerful tools to navigate complexity, accelerate discovery, and optimize material design in ways previously unattainable. Driven by the accelerating pace of algorithmic advancements and increasing data availability, AI is becoming an essential competency for materials researchers. This review provides a comprehensive and structured overview of the current landscape, synthesizing recent advancements and methodologies for materials scientists seeking to effectively leverage these data-driven techniques. We survey the spectrum of machine learning approaches, from traditional algorithms to advanced deep learning architectures, including CNNs, GNNs, and Transformers, alongside emerging generative AI and probabilistic models such as Gaussian Processes for uncertainty quantification. The review also examines the pivotal role of data in this field, emphasizing how effective representation and featurization strategies, spanning compositional, structural, image-based, and language-inspired approaches, combined with appropriate preprocessing, fundamentally underpin the performance of machine learning models in materials research. Persistent challenges related to data quality, quantity, and standardization, which critically impact model development and application in materials science and engineering, are also addressed.
Artificial Intelligence is rapidly transforming materials science and engineering, offering powerful tools to navigate complexity, accelerate discovery, and optimize material design in ways previously unattainable. Driven by the accelerating pace of algorithmic advancements and increasing data availability, AI is becoming an essential competency for materials researchers. This review provides a comprehensive and structured overview of the current landscape, synthesizing recent advancements and methodologies for materials scientists seeking to effectively leverage these data-driven techniques. We survey the spectrum of machine learning approaches, from traditional algorithms to advanced deep learning architectures, including CNNs, GNNs, and Transformers, alongside emerging generative AI and probabilistic models such as Gaussian Processes for uncertainty quantification. The review also examines the pivotal role of data in this field, emphasizing how effective representation and featurization strategies, spanning compositional, structural, image-based, and language-inspired approaches, combined with appropriate preprocessing, fundamentally underpin the performance of machine learning models in materials research. Persistent challenges related to data quality, quantity, and standardization, which critically impact model development and application in materials science and engineering, are also addressed.
Abstract The design of advanced materials for applications in areas of photovoltaics, energy storage, and structural engineering has made significant strides. However, the rapid proliferation of candidate materials—characterized by structural complexity that complicates the relationships between features—presents substantial challenges in manufacturing, fabrication, and characterization. This review introduces a comprehensive methodology for materials design using cutting‐edge quantum computing, with a particular focus on quadratic unconstrained binary optimization (QUBO) and quantum machine learning (QML). We introduce the loop framework for QUBO‐empowered materials design, including constructing high‐quality datasets that capture critical material properties, employing tailored computational methods for precise material modeling, developing advanced figures of merit to evaluate performance metrics, and utilizing quantum optimization algorithms to discover optimal materials. In addition, we delve into the core principles of QML and illustrate its transformative potential in accelerating material discovery through a range of quantum simulations and innovative adaptations. The review also highlights advanced active learning strategies that integrate quantum artificial intelligence, offering a more efficient pathway to explore the vast, complex material design space. Finally, we discuss the key challenges and future opportunities for QML in material design, emphasizing their potential to revolutionize the field and facilitate groundbreaking innovations.
Recent advances in artificial intelligence (AI) and quantum computing are accelerating automation in scientific and engineering processes, fundamentally reshaping research methodologies. This perspective highlights parallels between scientific automation and established Computer-Aided Engineering (CAE) practices, introducing Quantum CAE as a framework that leverages quantum algorithms for simulation, optimization, and machine learning within engineering design. Practical implementations of Quantum CAE are illustrated through case studies for combinatorial optimization problems. Further discussions include advancements toward higher automation levels, highlighting the critical role of specialized AI agents proficient in quantum algorithm design. The integration of quantum computing with AI raises significant questions about the collaborative dynamics among human scientists and engineers, AI systems, and quantum computational resources, underscoring a transformative future for automated discovery and innovation.
Quantum Artificial Intelligence (Quantum AI) embodies the integration of quantum computational paradigms with artificial intelligence frameworks to address the computational intractability and scalability constraints inherent in classical AI systems. By leveraging quantum mechanical properties such as superposition, entanglement, and quantum interference, Quantum AI enables enhanced representation learning, accelerated optimization, and improved probabilistic inference in high-dimensional problem spaces. In parallel, deep-tech innovations—including advanced deep learning architectures, neuromorphic computing, and edge-based intelligent processing—are redefining the architectural foundations of next- generation intelligent systems through energy-efficient, adaptive, and real-time computation. This paper presents a technically rigorous and comprehensive review of Quantum AI and deep-tech innovations, focusing on algorithmic formulations, architectural models, and system-level integration strategies. Core methodologies such as quantum machine learning algorithms, parameterized quantum circuits, variational quantum algorithms, and hybrid quantum–classical optimization frameworks are critically analysed with respect to computational complexity, repressibility, and feasibility on noisy intermediate-scale quantum (NISQ) hardware. Additionally, the role of neuromorphic computing in enabling spiking neural architectures and event-driven processing is examined as a complementary paradigm to quantum-enhanced learning models, particularly for low-power and latency-critical applications. The paper further investigates application- driven deployments of Quantum AI across domains including medical diagnostics, cryptographic security, autonomous decision-making, and smart cyber-physical systems, highlighting performance trade-offs and implementation constraints. Key challenges such as quantum noise, decoherence, data encoding bottlenecks, limited qubit connectivity, and ethical governance are systematically discussed. Finally, future research directions are identified, emphasizing fault-tolerant quantum learning architectures, scalable hybrid integration with deep-tech systems, and co-design methodologies for realizing practical next-generation intelligence platforms.
The design of next-gen materials has undergone remarkable progress in recent years, as evidenced by the emergence of automated platforms combining artificial intelligence (AI)-driven synthesis planning and robotics for execution. In this Mini-Review, we analyze how synergistic approaches that combine driven quantum dynamics, AI/machine learning, and quantum computing accelerate the discovery and design process of quantum materials with enhanced properties and novel functionalities. Building on the capabilities of each of the three methods, synergistic approaches can provide access to the materials' response to time-dependent fields, enable the rapid exploration of vast design spaces, and identify novel quantum phases and materials with optimal properties. We examine recent successes in next-gen materials science for quantum batteries, colloidal quantum dots solar cells, quantum phototransistors, rare-earth-free materials, and applications in quantum information processing. We conclude with a discussion of recent research efforts in AI-for-quantum computing and quantum machine learning for next-gen materials discovery.
Materials science has historically depended on a blend of experimental methods and theoretical modelling to identify and create new materials with specific properties. Nevertheless, these processes may require considerable time and resources, and are frequently constrained by the intricacy of material systems. The rise of artificial intelligence (AI), particularly machine learning, has revolutionised materials science by offering powerful tools that accelerate the discovery, design, and characterisation of novel materials. This chapter emphasises the latest developments in AI applications in materials science for drug discovery. Artificial Intelligence is proficient at analysing intricate data, enhancing processes, and developing drug candidates, whereas quantum systems enable unparalleled molecular simulations, highly sensitive sensing, and accurate physical control. Applications in drug discovery are emphasised, encompassing molecular property prediction and molecular generation. This chapter focuses on technologies such as Nanomaterials, Biomaterials, Polymers, Metal-Organic Frameworks (MOFs), Hydrogels, and Smart Materials. This chapter emphasises the advantages of quantum technology in drug discovery: enhanced accuracy in molecular simulations, Accelerated drug screening, better comprehension of reactions, and Tailored medicine. Additionally, the challenges include: hardware limitations, the high cost of error correction, the maturity of algorithms, integration with classical methods, and issues related to cost and accessibility.
<!--HTML-->The quest to understand the fundamental constituents of the universe is at the heart of particle physics. However, the complexity of particle interactions, the volume of data produced by experiments, and the intricacy of theoretical models present significant challenges to advancements in this field. In recent years, artificial intelligence has emerged as a transformative tool for overcoming these challenges, offering new pathways to accelerate the pace of discovery and fostering a deeper understanding of the fundamental forces of nature. This talk aims to elucidate the pivotal role AI plays in particle physics, from optimizing detector design and operation to analyzing vast datasets and validating theoretical models.