Multi-agent LLMs classify USPTO reactions and write verified SMIRKS rules, expanding a reaction taxonomy from 68 to 14,073 classes and matching proprietary classifiers on held-out and out-of-distribution data.
arXiv preprint arXiv:2110.09681 , year=
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Agentic generation of verifiable rules for deterministic, self-expanding reaction classification
Multi-agent LLMs classify USPTO reactions and write verified SMIRKS rules, expanding a reaction taxonomy from 68 to 14,073 classes and matching proprietary classifiers on held-out and out-of-distribution data.