一个多功能的多模态学习框架,连接材料设计的多尺度知识

IF 11.9 1区 材料科学 Q1 CHEMISTRY, PHYSICAL
Yuhui Wu, Minmin Ding, Haonan He, Qijun Wu, Shaohua Jiang, Peng Zhang, Jian Ji
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引用次数: 0

摘要

人工智能在材料科学领域取得了显著成就,加速了新型材料的设计。然而,现实世界的材料系统表现出多尺度的复杂性,包括成分、加工、结构和性能,这对建模提出了重大挑战。虽然一些方法融合了多尺度特征来改进预测,但由于获取成本高,往往缺少微观结构等重要模式。现有的方法与不完整的数据作斗争,缺乏一个框架来连接多尺度材料知识。为了解决这个问题,我们提出了MatMCL,这是一个结构引导的多模态学习框架,可以联合分析多尺度材料信息,并在不完整模态下实现鲁棒性预测。利用自构建的静电纺纳米纤维多模态数据集,我们证明了MatMCL改进了没有结构信息的力学性能预测,从加工参数中生成微观结构,并实现了跨模态检索。我们进一步通过多阶段学习将其扩展到纳米纤维增强复合材料的设计中。MatMCL揭示了处理-结构-属性关系,表明它有望成为人工智能驱动材料设计的一种可推广的方法。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

A versatile multimodal learning framework bridging multiscale knowledge for material design

A versatile multimodal learning framework bridging multiscale knowledge for material design

Artificial intelligence has achieved remarkable success in materials science, accelerating novel material design. However, real-world material systems exhibit multiscale complexity—spanning composition, processing, structure, and properties—posing significant challenges for modeling. While some approaches fuse multiscale features to improve prediction, important modalities such as microstructure are often missing due to high acquisition costs. Existing methods struggle with incomplete data and lack a framework to bridge multiscale material knowledge. To address this, we propose MatMCL, a structure-guided multimodal learning framework that jointly analyzes multiscale material information and enables robust property prediction with incomplete modalities. Using a self-constructed multimodal dataset of electrospun nanofibers, we demonstrate that MatMCL improves mechanical property prediction without structural information, generates microstructures from processing parameters, and enables cross-modal retrieval. We further extend it via multi-stage learning and apply it to nanofiber-reinforced composite design. MatMCL uncovers processing-structure-property relationships, suggesting its promise as a generalizable approach for AI-driven material design.

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来源期刊
npj Computational Materials
npj Computational Materials Mathematics-Modeling and Simulation
CiteScore
15.30
自引率
5.20%
发文量
229
审稿时长
6 weeks
期刊介绍: npj Computational Materials is a high-quality open access journal from Nature Research that publishes research papers applying computational approaches for the design of new materials and enhancing our understanding of existing ones. The journal also welcomes papers on new computational techniques and the refinement of current approaches that support these aims, as well as experimental papers that complement computational findings. Some key features of npj Computational Materials include a 2-year impact factor of 12.241 (2021), article downloads of 1,138,590 (2021), and a fast turnaround time of 11 days from submission to the first editorial decision. The journal is indexed in various databases and services, including Chemical Abstracts Service (ACS), Astrophysics Data System (ADS), Current Contents/Physical, Chemical and Earth Sciences, Journal Citation Reports/Science Edition, SCOPUS, EI Compendex, INSPEC, Google Scholar, SCImago, DOAJ, CNKI, and Science Citation Index Expanded (SCIE), among others.
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