arXiv:2503.02407cond-mat.mtrl-scics.LG2025-03ICML被引 42

用对称性生成晶体结构,速度快且稳定。

Wyckoff Transformer: Generation of Symmetric Crystals

  • 以威克夫位置为基底,用Transformer建模晶体对称性
  • 生成结构对称性准确率领先,推理速度极快
  • 适合材料设计与性质预测研究者使用

晶体对称性决定了其电学、热学、光学及机械性能。几乎所有已知晶体都具有内部对称性,但现有生成模型常忽视这一点,导致难以稳定生成符合对称性的结构。我们提出WyFormer,一种直接基于空间群对称性进行条件生成的模型。它采用威克夫位置作为基础,构建出简洁、离散的结构表示。通过基于Transformer编码器的置换不变自回归模型(无位置编码),有效建模结构分布。大量实验表明,WyFormer在对称性约束生成上表现最佳,具备物理启发的归纳偏置,生成结构稳定性强,无需原子坐标即可实现有竞争力的材料性质预测,并展现出前所未有的推理速度。

原文摘要 · Abstract (English)

Crystal symmetry plays a fundamental role in determining its physical, chemical, and electronic properties such as electrical and thermal conductivity, optical and polarization behavior, and mechanical strength. Almost all known crystalline materials have internal symmetry. However, this is often inadequately addressed by existing generative models, making the consistent generation of stable and symmetrically valid crystal structures a significant challenge. We introduce WyFormer, a generative model that directly tackles this by formally conditioning on space group symmetry. It achieves this by using Wyckoff positions as the basis for an elegant, compressed, and discrete structure representation. To model the distribution, we develop a permutation-invariant autoregressive model based on the Transformer encoder and an absence of positional encoding. Extensive experimentation demonstrates WyFormer's compelling combination of attributes: it achieves best-in-class symmetry-conditioned generation, incorporates a physics-motivated inductive bias, produces structures with competitive stability, predicts material properties with competitive accuracy even without atomic coordinates, and exhibits unparalleled inference speed.

晶体生成对称性建模Transformer

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