用大模型生成结构描述,再转为精确晶体坐标,提升材料设计效率。
Lang2Str: Two-Stage Crystal Structure Generation with LLMs and Continuous Flow Models
- 先用大模型生成材料单元胞的几何描述,再用流模型转为具体坐标。
- 生成结构在几何和能量上更接近真实数据,性能超越现有模型。
- 支持精细控制,适合需要定制化设计的材料研发人员。
生成模型在加速材料发现方面潜力巨大,但常受限于单一阶段生成过程导致结构有效性和多样性不足。为此,我们提出两阶段生成框架Lang2Str,结合大语言模型(LLMs)与基于流的模型,实现灵活且精准的材料生成。该方法将生成过程建模为条件生成任务:首先由LLM根据其丰富的背景知识生成材料单元胞的几何布局和性质描述,确保设计合理性;随后,条件流模型将这些文本条件解码为精确的连续坐标和晶胞参数。这种分阶段方法融合了LLM的结构化推理能力与流模型的概率建模优势。实验结果表明,该方法在从头计算材料生成和晶体结构预测任务中表现优异,生成结构在几何形态与能量水平上均更贴近真实数据,优于当前最优模型。框架的灵活性与模块化设计还支持对生成过程的细粒度控制,有望推动更高效、可定制的材料设计。
原文摘要 · Abstract (English)
Generative models hold great promise for accelerating material discovery but are often limited by their inflexible single-stage generative process in designing valid and diverse materials. To address this, we propose a two-stage generative framework, Lang2Str, that combines the strengths of large language models (LLMs) and flow-based models for flexible and precise material generation. Our method frames the generative process as a conditional generative task, where an LLM provides high-level conditions by generating descriptions of material unit cells' geometric layouts and properties. These descriptions, informed by the LLM's extensive background knowledge, ensure reasonable structure designs. A conditioned flow model then decodes these textual conditions into precise continuous coordinates and unit cell parameters. This staged approach combines the structured reasoning of LLMs and the distribution modeling capabilities of flow models. Experimental results show that our method achieves competitive performance on \textit{ab initio} material generation and crystal structure prediction tasks, with generated structures exhibiting closer alignment to ground truth in both geometry and energy levels, surpassing state-of-the-art models. The flexibility and modularity of our framework further enable fine-grained control over the generation process, potentially leading to more efficient and customizable material design.
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