Author

Yi Yang

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Preprint Jul 2026

Large language model agents accelerate inverse design of metal-organic frameworks for gas separation

LEMO Agent is presented, a large-language-model agent framework for closed-loop inverse design of gas-separation MOFs in MOFid space that enriches high-performing candidates, improves predicted separation performance, and maintains broad chemical and topological diversity.

Zhaolin Hu, Hehe Fan, Wangyihan Guo et al. · 0 citations