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:2407.06334 , year=
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2026 3representative citing papers
Margin-calibrated classifier guidance via Sequence Completion Ranking raises multi-step retrosynthesis solve rates from 16.8% to 95.3% on USPTO-190 and unlocks previously unsolvable targets.
MMORF provides a modular multi-agent framework for multi-objective retrosynthesis planning, with MASIL and RFAS systems showing strong safety, cost, and success metrics on a new 218-task benchmark.
citing papers explorer
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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.
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Margin-calibrated Classifier Guidance for Property-driven Synthesis Planning
Margin-calibrated classifier guidance via Sequence Completion Ranking raises multi-step retrosynthesis solve rates from 16.8% to 95.3% on USPTO-190 and unlocks previously unsolvable targets.
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MMORF: A Multi-agent Framework for Designing Multi-objective Retrosynthesis Planning Systems
MMORF provides a modular multi-agent framework for multi-objective retrosynthesis planning, with MASIL and RFAS systems showing strong safety, cost, and success metrics on a new 218-task benchmark.