宁夏大学学报（自然科学版中英文）2026，Vol.47Issue(2)：116-157,42.DOI:10.20176/j.cnki.nxdz.20260205
人工智能在材料发现中的应用
Application of Artificial Intelligence in Materials Discovery
摘要
Abstract
This paper reviews the application of artificial intelligence(AI)in materials discovery,focusing on the latest advancements in three core areas:material characterization,generation,and property prediction.First,the principles of descriptor design for material characterization were introduced,emphasizing the transfor-mation of complex information,such as micro-structure and chemical composition,into machine-readable quan-titative features.Then,an in-depth analysis of the technical pathways employed by generative models in the inverse design of materials was provided,detailing the specific applications and advantages of the generative adversarial networks(GANs),graph neural networks(GNNs),variational autoencoders(VAEs)diffusion models,and large language models(LLMs).Furthermore,material property prediction technologies based on GNN and Transformer architectures were reviewed,summarizing the performance of these methods in terms of prediction accuracy,computational efficiency,and model interpretability.Finally,the core challenges and potentials of AI-driven materials discovery were discussed,offering insights into future research directions.关键词
人工智能/材料发现/材料表征/材料生成/属性预测/逆向设计/生成模型Key words
artificial intelligence/materials discovery/materials characterization/materials generation/property prediction/inverse design/generative models分类
信息技术与安全科学引用本文复制引用
申奥,马梅,高乐,马宁,马薇,刘昊,夏明许..人工智能在材料发现中的应用[J].宁夏大学学报（自然科学版中英文）,2026,47(2):116-157,42.基金项目
国家自然科学基金资助项目(6247074282) （6247074282）
