arXiv:2506.00198cs.LGcond-mat.mtrl-sci2025-06被引 33

用语言模型生成可合成的金属有机框架,加速特定功能材料设计。

MOFGPT: Generative Design of Metal-Organic Frameworks using Language Models

  • 用化学感知的字符串编码MOF结构,支持大规模生成建模。
  • 结合强化学习与属性预测,生成具有目标性能的拓扑有效结构。
  • 适合材料逆向设计、计算化学与人工智能交叉研究者参考。

具有应用特异性性能的金属-有机框架(MOFs)发现仍是材料化学的核心挑战,因其结构设计空间巨大且复杂。传统计算筛选方法如分子模拟和密度泛函理论(DFT)虽准确,但难以规模化。机器学习提供了数据驱动的替代方案。由于MOFs具有周期性延伸结构和多样拓扑,为生成建模带来机遇与挑战。本文提出一种基于Transformer的强化学习增强型生成框架,用于MOFs的从头设计。核心是MOFid——一种编码连接性和拓扑信息的化学感知字符串表示,实现可扩展的生成建模。该流程包含三部分:(1) 在MOFid序列上训练的生成GPT模型;(2) 基于Transformer的性质预测器MOFormer;(3) 利用属性引导奖励函数优化生成候选的强化学习模块。通过将性质反馈融入序列生成,方法能导向可合成、拓扑有效的目标功能MOFs。本工作展示了大型语言模型结合强化学习在配位化学逆向设计中的潜力,为计算MOF发现开辟新路径。

原文摘要 · Abstract (English)

The discovery of Metal-Organic Frameworks (MOFs) with application-specific properties remains a central challenge in materials chemistry, owing to the immense size and complexity of their structural design space. Conventional computational screening techniques such as molecular simulations and density functional theory (DFT), while accurate, are computationally prohibitive at scale. Machine learning offers an exciting alternative by leveraging data-driven approaches to accelerate materials discovery. The complexity of MOFs, with their extended periodic structures and diverse topologies, creates both opportunities and challenges for generative modeling approaches. To address these challenges, we present a reinforcement learning-enhanced, transformer-based framework for the de novo design of MOFs. Central to our approach is MOFid, a chemically-informed string representation encoding both connectivity and topology, enabling scalable generative modeling. Our pipeline comprises three components: (1) a generative GPT model trained on MOFid sequences, (2) MOFormer, a transformer-based property predictor, and (3) a reinforcement learning (RL) module that optimizes generated candidates via property-guided reward functions. By integrating property feedback into sequence generation, our method drives the model toward synthesizable, topologically valid MOFs with desired functional attributes. This work demonstrates the potential of large language models, when coupled with reinforcement learning, to accelerate inverse design in reticular chemistry and unlock new frontiers in computational MOF discovery.

材料生成语言模型逆向设计MOF

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