arXiv:2601.12554cond-mat.mtrl-scics.AI2026-01被引 32

AI正加速材料研发,从数据到模型全面革新设计方法。

Artificial Intelligence in Materials Science and Engineering: Current Landscape, Key Challenges, and Future Trajectorie

  • 整合机器学习与生成模型,构建材料智能分析框架
  • 高质量数据表征是提升模型性能的核心前提
  • 适合材料科研人员掌握数据驱动研究新范式

人工智能正在快速重塑材料科学与工程领域,为应对复杂性、加速发现并优化材料设计提供了前所未有的工具。随着算法进步和数据量激增,AI已成为材料研究者的必备能力。本文系统综述当前发展现状,梳理从传统算法到深度学习架构(如CNN、GNN、Transformer)的各类机器学习方法,涵盖生成式AI与概率模型(如高斯过程)在不确定性量化中的应用。文章还重点分析数据的作用,强调成分、结构、图像及语言启发等多模态表征策略与预处理对模型性能的关键影响。同时指出数据质量、数量与标准化等长期挑战对模型开发与应用的制约。

原文摘要 · Abstract (English)

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.

人工智能材料科学机器学习数据表征

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。