提出新方法将晶体结构转为唯一序列，让语言模型更好生成新材料。
Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation
- 用Mat2Seq将三维晶体结构转为一维序列，保证数学描述不变性。
- 在生成任务中表现优于已有方法，能稳定产出合理晶体结构。
- 适合做材料生成的科研人员或想用语言模型设计新材料的人。
我们研究使用语言模型（LMs）生成晶体材料的问题。关键步骤是将三维晶体结构转换为一维序列以供语言模型处理。以往研究采用晶体学信息框架（CIF）文件流，无法保证SE(3)和周期性不变性，可能导致同一晶体对应多个不同序列。本文提出一种新方法Mat2Seq，可将三维晶体结构转化为一维序列，并确保同一晶体的不同数学描述均生成唯一序列，从而严格实现SE(3)与周期性不变性。实验表明，结合语言模型，Mat2Seq在晶体结构生成任务中表现优异，优于先前方法。
原文摘要 · Abstract (English)
We consider the problem of crystal materials generation using language models (LMs). A key step is to convert 3D crystal structures into 1D sequences to be processed by LMs. Prior studies used the crystallographic information framework (CIF) file stream, which fails to ensure SE(3) and periodic invariance and may not lead to unique sequence representations for a given crystal structure. Here, we propose a novel method, known as Mat2Seq, to tackle this challenge. Mat2Seq converts 3D crystal structures into 1D sequences and ensures that different mathematical descriptions of the same crystal are represented in a single unique sequence, thereby provably achieving SE(3) and periodic invariance. Experimental results show that, with language models, Mat2Seq achieves promising performance in crystal structure generation as compared with prior methods.
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