Authors: Mohamed H. Ahmed | Taoufik Soltani | Murtadha L. Shaghnab | Saja Salam Yasir | Haneen Riyad Daghim
Source: EJSMT (article, 2025-12-28)
Field: Materials Science — Materials Chemistry

AI-Guided Discovery of Quantum-Engineered Materials for Next-Generation Energy and Computing Applications The materials that are being subjected to quantum-engineering are characterized by their atomic structure and through the atomic structure, the materials are enabled to do some functions that cannot be achieved in conventional materials. Ab initio quantum-mechanical computations are based on algorithms that make use of candidate structures in the desired properties. However, the prohibitive nature of the density functional theory calculations coupled with a large search space has also made material discovery slow and in need of a paradigm shift. In fact, the issues of science that require less information and calculations than conventional approaches are addressed by artificial intelligence (AI), which makes it easier to make discoveries in scourable fields, such as pharmaceuticals, nanomaterials, and electrochemical devices. Machine-learning models that predict target properties in terms of material geometries only are formed through quantum serialization and taking representative features of structure-multiple-properties datasets. The rate of AI is more rapid than existing systems of revelation of materials (catalytic metals, semiconductors to photovoltaic devices and quantum-dot photovoltaic stack candidates). The alloys with fewer calculated costs predicted can become the libraries of semiconductors and quantum dots that are also better. Ai- and computing-aided design demonstrates a possibility to change in addressing the challenges that were not met before. Quantum properties influence the energy-technology materials that cannot be analyzed using the conventional models. The path ahead lies in the further development of AI-based solid-state battery designs, O 2 -evolution catalyst designs and neuromorphic computing designs are an indication of the accelerating research questions of quantum material. These pillars are aligned with the additional improvement of AI-oriented quantum-material development. Faster This will guarantee that quantum-engineered materials are found which can boost the efficiency, safety, scalability, and sustainability of energy and computing technologies all at the same time. Approaches based on density-functional theory or more classical machine learning approaches are confronted by overwhelming problems in quantum-material discovery and design, and the structural-configuration space of candidate materials is combinatorically growing in a few hours. In contrast to the classical materials that employ the particle-exchange-correlation functionals, classical polymer is effectively built on a research framework that is geared towards quantum-matter-properties with well-defined chemical primitives. Quantum material-discovery methods hence base on embed-strategy, which is insulator-activator-dopant-elements searching-component characterize unreachable mounting power-matters. The only method to provide only pre-designed facilities-structure equipment is the classical pre-established already-finished-material-conditional quantum on the other hand of the concern, the-hierarchy-high-throughput- synthetic-process-data complementary. Best-scale models provide nowwidely-adopted- machine-hand fabrication-free-stream- quantum-info-processing-center the readily-researched- subsystem. The discovery of quantum-engineered materials that would be suitable to support next-generation energy and computing devices is accelerated using AI-directed discovery systems. Photovoltaic system ; Quantum computer ; Quantum ; Neuromorphic engineering ; Materials informatics ; Stack (abstract data type) ; Density functional theory ; Ab initio ; Computation Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Nanoporous metals and alloys