arXiv:2511.22652cond-mat.mtrl-scics.LG2025-11被引 10

用生成模型设计晶体结构,加速新材料发现。

Generative Models for Crystalline Materials

  • 基于晶体表示和生成模型,实现从零构建晶体结构。
  • 对比分析不同模型优劣,评估生成结果的实验可行性。
  • 适合材料科学家与机器学习研究者参考,尤其关注逆向设计。

理解材料的结构-性能关系是凝聚态物理和材料科学的基础。近年来,机器学习(ML)已成为推动这一理解并加速材料发现的强大工具。早期方法主要聚焦于构建和筛选大规模材料空间以识别潜在应用候选。近年来,研究重心逐渐转向使用端到端生成模型来生成晶体结构。本文综述了晶体结构预测与从头生成的当前进展,分析了晶体表示方法,梳理了用于设计晶体结构的生成模型,并评估其优缺点。此外,文章还探讨了生成结构的实验验证考量,并推荐了现有软件工具。新兴方向包括无序与缺陷建模、先进表征技术融合、合成可行性约束引入以及模型可解释性等。本工作旨在为希望将合适机器学习模型应用于实际场景的实验科学家,以及希望了解逆向材料设计独特挑战的机器学习专家提供参考。

原文摘要 · Abstract (English)

Understanding structure-property relationships in materials is fundamental in condensed matter physics and materials science. Over the past few years, machine learning (ML) has emerged as a powerful tool for advancing this understanding and accelerating materials discovery. Early ML approaches primarily focused on constructing and screening large material spaces to identify promising candidates for various applications. More recently, research efforts have increasingly shifted toward generating crystal structures using end-to-end generative models. This review analyzes the current state of generative modeling for crystal structure prediction and de novo generation. It examines crystal representations, outlines the generative models used to design crystal structures, and evaluates their respective strengths and limitations. Furthermore, the review highlights experimental considerations for evaluating generated structures and provides recommendations for suitable existing software tools. Emerging topics, such as modeling disorder and defects, integration in advanced characterization, incorporating synthetic feasibility constraints, and model explainability are explored. Ultimately, this work aims to inform both experimental scientists looking to adapt suitable ML models to their specific circumstances and ML specialists seeking to understand the unique challenges related to inverse materials design and discovery.

生成模型晶体结构材料发现机器学习

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