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.
This object serves as the general, machine-readable representation for the entire transformation class and should be placed at the **beginning** of the ‘reactant_permutations‘ list
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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.