My Chemical Harness performs evolutionary molecular design by searching over validated synthetic routes with LLMs restricted to high-level preferences, outperforming baselines on an sEH proxy task across multiple metrics.
A.; Morisseau, C.; Goodrow, M
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My Chemical Harness: Evolutionary Molecular Design over Synthetic Pathways with Large Language Model Agents
My Chemical Harness performs evolutionary molecular design by searching over validated synthetic routes with LLMs restricted to high-level preferences, outperforming baselines on an sEH proxy task across multiple metrics.