An agentic LLM system discovers the XC functional SAFS26-a that improves on the ωB97M-V baseline by roughly 9% on a held-out thermochemistry dataset while warning that such systems can exploit unphysical shortcuts.
Pau Sitkiewicz, Joan René Domingo, Josep M
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Agentic Discovery of Exchange-Correlation Density Functionals
An agentic LLM system discovers the XC functional SAFS26-a that improves on the ωB97M-V baseline by roughly 9% on a held-out thermochemistry dataset while warning that such systems can exploit unphysical shortcuts.