arxivcs.LGcond-mat.mtrl-scics.AIcs.CL2026-06-28
Interpretable Inverse Design of Metal-Organic Frameworks with Large Language Model Agents
Kyungmin Nam, Seunghee Han, Jihan Kim
Inverse design of metal-organic frameworks (MOFs) requires searching a combinatorially vast space where property labels are expensive and most machine-learning models reveal little about why a structure succeeds. We introduce LLM4MOF, a closed-loop framework in which language-mod…