用混合模型高效生成目标性能的多孔材料,小数据下效果显著提升。
EGMOF: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture
- 分两步生成:先用扩散模型将性能转为化学描述符,再用Transformer生成结构。
- 仅用1000样本即达94%有效率、91%命中率,较旧方法提升超29%。
- 通用性强,可在29个不同数据集上实现条件生成,适合材料逆向设计初学者。
由于化学空间庞大且标注属性数据稀缺,实现目标性能材料的设计仍具挑战。现有生成模型通常依赖大规模数据,且每换一种目标性能需重新训练。本文提出EGMOF(高效金属有机框架生成),采用混合扩散-Transformer架构,通过模块化、描述符驱动的工作流克服上述限制。该方法将逆向设计分为两步:(1) 一维扩散模型Prop2Desc将目标性能映射为化学意义明确的描述符;(2) Transformer模型Desc2MOF基于描述符生成结构。这种模块化设计实现最小重训练,在小样本条件下仍保持高精度。在氢吸附数据集上,EGMOF达到超过94%的有效率和91%的命中率,相比现有方法有效性提升最高达39%,命中率提升最高达29%,且仅需1,000个训练样本。此外,模型成功在29个多样属性数据集(包括CoREMOF、QMOF及文本挖掘实验数据集)上实现条件生成,而以往模型未实现此能力。本工作展示了一种数据高效、可泛化的多孔材料逆向设计新范式,凸显模块化逆向设计流程在更广泛材料发现中的潜力。
原文摘要 · Abstract (English)
Designing materials with targeted properties remains challenging due to the vastness of chemical space and the scarcity of property-labeled data. While recent advances in generative models offer a promising way for inverse design, most approaches require large datasets and must be retrained for every new target property. Here, we introduce the EGMOF (Efficient Generation of MOFs), a hybrid diffusion-transformer framework that overcomes these limitations through a modular, descriptor-mediated workflow. EGMOF decomposes inverse design into two steps: (1) a one-dimensional diffusion model (Prop2Desc) that maps desired properties to chemically meaningful descriptors followed by (2) a transformer model (Desc2MOF) that generates structures from these descriptors. This modular hybrid design enables minimal retraining and maintains high accuracy even under small-data conditions. On a hydrogen uptake dataset, EGMOF achieved over 94% validity and 91% hit rate, representing significant improvements of up to 39% in validity and 29% in hit rate compared to existing methods, while remaining effective with only 1,000 training samples. Moreover, our model successfully performed conditional generation across 29 diverse property datasets, including CoREMOF, QMOF, and text-mined experimental datasets, whereas previous models have not. This work presents a data-efficient, generalizable approach to the inverse design of diverse MOFs and highlights the potential of modular inverse design workflows for broader materials discovery.
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