用对称性约束生成更真实的晶体材料，仅用Transformer就能做到。
Generating Symmetric Materials using Latent Flow Matching
- 基于威克霍夫位置构建对称性感知的材料表示
- 生成的晶体在空间群和原子位置上严格符合对称规则
- 方法简单高效，适合需要高对称性的材料设计场景
针对材料生成任务，我们改进了先前提出的全原子扩散变换器（ADiT），提出对称性感知的SymADiT。采用基于威克霍夫位置（Wyckoff positions）的材料表示，在潜空间中进行生成建模，并强制生成结果满足晶格空间群及原子威克霍夫位置所规定的对称性约束，使生成材料具备更真实的对称性质。我们在多个对称性感知与非感知模型上进行了对比测试，结果表明该方法性能相当，能以简单的Transformer架构生成稳定且高度对称的晶体材料。
原文摘要 · Abstract (English)
Tackling the task of materials generation, we aim to enhance the previously proposed All-atom Diffusion Transformer (ADiT) by introducing SymADiT, a symmetry-aware variant. To do so, we use a representation of materials based on Wyckoff positions. We follow ADiT and perform generative modelling in latent space, adapted to our symmetry-aware representation. By forcing the output of the generative model to adhere to the symmetry restrictions imposed by the generated crystal's space group and each atom's Wyckoff-position, the generated materials exhibit more realistic symmetry properties. We benchmark our method against both symmetry-aware and symmetry-agnostic models for materials generation and show competitive performance, generating stable, symmetric materials with a simple Transformer architecture.
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