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.
23* **Process:** If a ‘forward_reaction_name‘ is provided, use it as the sole reaction
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Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration
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.