AUTHOR=Wang Hanxuan , Kumar Raman , Pattanaik Ashutosh , Kumar Rajender , Khawaf Aljaberi Ali Saeed Owayez , Abass Mayada Ahmed 

TITLE=Computational methods and artificial intelligence-based modeling of magnesium alloys: a systematic review of machine learning, deep learning, and data-driven design and optimization approaches

JOURNAL=Frontiers in Materials

VOLUME=Volume 12 - 2025

YEAR=2025

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2025.1645227

DOI=10.3389/fmats.2025.1645227

ISSN=2296-8016

ABSTRACT=Magnesium (Mg) alloys show promise for lightweight structural and biomedical applications, but they face challenges such as poor corrosion resistance and complex deformation behavior. This systematic review explores how Artificial Intelligence (AI), Machine Learning (ML), and Deep Learning (DL) address these limitations. These techniques enable the fast and accurate prediction and optimization of material properties, thereby reducing experimental effort and accelerating the design of high-performance Mg alloys. A multi-database validation approach using Scopus and Web of Science ensured methodological robustness when searching for AI, ML, and DL in Mg alloys. A comparative analysis of author keywords, index keywords, sources, authors, and countries confirmed strong thematic consistency between databases, thereby enhancing the credibility of the cluster-based bibliometric analysis. The PRISMA framework was used to ensure the structured literature search, eligibility assessment, and documentation of the selection process. 185 peer-reviewed articles (2015–2025) were analyzed and organized into seven refined thematic clusters: ‘mechanical behavior modeling using neural networks’, ‘AI-driven alloy design and compositional optimization’, ‘atomic-scale modeling and physics-guided learning’, ‘AI applications in welding and thermomechanical processing’, ‘biomaterials and microstructural optimization’, ‘corrosion modeling and degradation prediction’, ‘data-driven design and integrated optimization frameworks’. The review highlights the extensive application of models, including Artificial Neural Networks, Convolutional Neural Networks, and hybrid frameworks that combine ML with optimization algorithms or physical simulations. These approaches enhance predictions on mechanical properties, microstructural changes, corrosion behavior, and processing results of Mg alloys. The study also discusses cross-cutting themes such as simulation speed-up metrics, model interpretability across domains, and limitations in dataset coverage. Findings indicate AI-based methods can expedite alloy design and performance optimization; however, challenges remain in data accessibility, model interpretability, and experimental validation. The study concludes that integrating physics-informed ML models, using multimodal data, and employing inverse design will be crucial for advancing the intelligent development of high-performance Mg alloys for sustainable engineering applications.