arXiv:2605.17254cs.AI2026-05

统一模型同时完成催化材料性质预测与逆向设计,提升闭环优化稳定性。

CatalyticMLLM: A Graph-Text Multimodal Large Language Model for Catalytic Materials

论文配图:CatalyticMLLM: A Graph-Text Multimodal Large Language Model for Catalytic Materials
图 1 · 摘自论文原文
  • 构建图-文本多模态模型,共享表示空间统一处理结构与文本信息。
  • 在能量预测和逆向生成任务上均优于分离模型,生成结果更符合物理可行性。
  • 适合材料逆向设计、催化剂开发等需要闭环优化的研究者使用。

催化材料的性质预测与逆向结构设计通常被视为两个独立任务:前者从给定结构预测目标性质,后者根据期望性质生成候选结构。尽管解耦范式支持“生成-评估-筛选”流程,但生成模型与性质预测模型在表示空间和训练目标上的不一致易导致数据分布偏移和评估偏差,从而限制闭合回路优化的稳定性。本文提出CatalyticMLLM,一种面向催化材料的统一图-文本多模态大语言模型,将性质预测与逆向设计整合于同一模型和共享表示空间中。在此框架下,CatalyticMLLM不仅能利用三维结构与文本信息实现可靠的性质预测,还能根据目标性质生成并筛选符合物理可行性的CIF候选结构,形成“逆向设计-预测-筛选-重设计”的闭合回路优化流程。实验表明,该统一范式在催化松弛能预测与逆向设计任务上均优于解耦基线,验证了在同一多模态模型中联合建模性质预测与结构生成的有效性。

原文摘要 · Abstract (English)

Property prediction and inverse structural design of catalytic materials are typically modeled as two independent tasks: the former predicts target properties from given structures, whereas the latter generates candidate structures according to desired properties. Although the decoupled paradigm facilitates the implementation of a ``generation--evaluation--screening'' workflow, the inconsistency between the generative model and the property prediction model in terms of representation spaces and training objectives can readily introduce data distribution shifts and evaluator bias, thereby limiting the stability of closed-loop optimization. In this work, we propose CatalyticMLLM, a unified graph--text multimodal large language model for catalytic materials, which integrates property prediction and \textbf{inverse design} within the same model and shared representation space. Under this unified framework, CatalyticMLLM can not only perform reliable property prediction by leveraging three-dimensional structures and textual information, but also generate and screen physically feasible CIF candidates conditioned on target properties, thereby forming a closed-loop optimization workflow of ``inverse design--prediction--screening--redesign.'' Experimental results demonstrate that this unified paradigm outperforms decoupled baselines on both catalytic relaxed-energy prediction and inverse design tasks, validating the effectiveness of jointly modeling property prediction and structure generation within a single multimodal model.

材料逆向设计多模态大模型催化材料

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