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**Fragment-Role Permutations:** For a disconnection into multiple fragments with distinct reactive groups, you must generate reactant sets for **all** possible assignments of those

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cs.LG 1

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2025 1

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Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration

cs.LG · 2025-10-18 · unverdicted · novelty 6.0

Atom-anchored chain-of-thought prompting enables general LLMs to reach ≥90% accuracy on reaction-site identification and ≥74% on reactant prediction for single-step retrosynthesis on benchmarks and drug-like molecules.

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  • Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration cs.LG · 2025-10-18 · unverdicted · none · ref 12

    Atom-anchored chain-of-thought prompting enables general LLMs to reach ≥90% accuracy on reaction-site identification and ≥74% on reactant prediction for single-step retrosynthesis on benchmarks and drug-like molecules.