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Luxembourg Institute of Science and Technology (LIST), 5, Avenue des Hauts-Fourneaux, Esch-sur-Alzette, 4362, Luxembourg 2 Department of Physics and Materials Science, University of Luxembourg, L-4365 Esch-sur-Alzette, Luxembourg ∗Corresponding Author: iman.peivaste@list.lu
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LLMs can navigate the complex chemical design space of covalent organic frameworks to find photocatalysts that are both active and stable, outperforming traditional optimization methods by a large margin.