cs.AI updates on arXiv.org 08月20日
The Rise of Generative AI for Metal-Organic Framework Design and Synthesis
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本文介绍人工智能在金属有机框架(MOF)设计发现中的应用,从传统筛选到生成式方法,通过深度学习模型加速新材料设计,并探讨相关挑战。

arXiv:2508.13197v1 Announce Type: cross Abstract: Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches that can autonomously propose and synthesize in the laboratory new porous reticular structures on demand. We outline the progress of employing deep learning models, such as variational autoencoders, diffusion models, and large language model-based agents, that are fueled by the growing amount of available data from the MOF community and suggest novel crystalline materials designs. These generative tools can be combined with high-throughput computational screening and even automated experiments to form accelerated, closed-loop discovery pipelines. The result is a new paradigm for reticular chemistry in which AI algorithms more efficiently direct the search for high-performance MOF materials for clean air and energy applications. Finally, we highlight remaining challenges such as synthetic feasibility, dataset diversity, and the need for further integration of domain knowledge.

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人工智能 金属有机框架 材料设计
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