arxivcs.AI2026-07-12
Large language model agents accelerate inverse design of metal-organic frameworks for gas separation
Zhaolin Hu, Hehe Fan, Wangyihan Guo, Meng Xu, Chenhao Rao, Qiwei Yang, et al.
Metal-organic frameworks (MOFs) offer a highly modular platform for adsorptive gas separation, yet their vast reticular design space makes inverse design difficult under simultaneous constraints of chemical validity, separation performance, and structural diversity. Here, we pres…