arXiv:2506.17345cond-mat.mtrl-scics.LG2025-06被引 5

基于物理约束的晶体表示学习模型,可高效预测材料属性。

CLOUD: A Scalable and Physics-Informed Foundation Model for Crystal Representation Learning

  • 用对称性一致的字符串编码晶体结构,实现坐标无关表示。
  • 在六百万晶体上预训练,下游任务表现优异,支持温度依赖预测。
  • 融合热力学模型,无需额外数据即可实现物理一致性建模。

晶体性质预测对于理解结构-性能关系、加速功能材料发现至关重要。然而,传统依赖实验测量或密度泛函理论(DFT)的方法往往资源消耗大,难以扩展。机器学习模型可通过数据学习复杂结构-性能关系,实现快速预测,但现有方法常依赖标注数据,采用未能捕捉关键结构特征的表示方式,且缺乏与物理原理的整合,限制了其泛化性和可解释性。本文提出CLOUD(Crystal Language mOdel for Unified and Differentiable materials modeling),一种基于Transformer的框架,利用新型对称性一致有序参数编码(SCOPE)将晶体对称性、Wyckoff位置和组分编码为紧凑的坐标无关字符串表示。CLOUD在超过六百万个晶体结构上进行预训练,并在多个下游任务中微调,展现出在广泛材料属性预测中的竞争力,体现强大可扩展性。此外,作为可微材料建模的验证,CLOUD被用于预测声子内能和比热,结合德拜模型以保持热力学一致性。CLOUD-DEBYE框架强制热力学一致性,实现无需额外数据的温度依赖属性预测。这些结果表明,CLOUD有望成为可扩展且物理信息驱动的晶体材料基础模型,统一对称性一致表示与物理驱动学习,服务于性质预测与材料发现。

原文摘要 · Abstract (English)

The prediction of crystal properties is essential for understanding structure-property relationships and accelerating the discovery of functional materials. However, conventional approaches relying on experimental measurements or density functional theory (DFT) calculations are often resource-intensive, limiting their scalability. Machine learning (ML) models offer a promising alternative by learning complex structure-property relationships from data, enabling faster predictions. Yet, existing ML models often rely on labeled data, adopt representations that poorly capture essential structural characteristics, and lack integration with physical principles--factors that limit their generalizability and interpretability. Here, we introduce CLOUD (Crystal Language mOdel for Unified and Differentiable materials modeling), a transformer-based framework trained on a novel Symmetry-Consistent Ordered Parameter Encoding (SCOPE) that encodes crystal symmetry, Wyckoff positions, and composition in a compact, coordinate-free string representation. Pre-trained on over six million crystal structures, CLOUD is fine-tuned on multiple downstream tasks and achieves competitive performance in predicting a wide range of material properties, demonstrating strong scaling performance. Furthermore, as proof of concept of differentiable materials modeling, CLOUD is applied to predict the phonon internal energy and heat capacity, which integrates the Debye model to preserve thermodynamic consistency. The CLOUD-DEBYE framework enforces thermodynamic consistency and enables temperature-dependent property prediction without requiring additional data. These results demonstrate the potential of CLOUD as a scalable and physics-informed foundation model for crystalline materials, unifying symmetry-consistent representations with physically grounded learning for property prediction and materials discovery.

晶体表示物理信息基础模型材料发现

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