Prompting improvements - #229
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gunnarrl wants to merge 9 commits into
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August 7, 2026 09:14
tbennun
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LGTM apart from some prompt comments
| @@ -0,0 +1,65 @@ | |||
| try: | |||
| + "If the evaluation fails, propose a new retrosynthetic step and evaluate it again. " | ||
| ) | ||
| Task: | ||
| Find the best one-step retrosynthetic path to the target. Use available tools to verify each candidate; if a required tool is unavailable, perform the |
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"best" is ill-defined, the following might be better
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| Find the best one-step retrosynthetic path to the target. Use available tools to verify each candidate; if a required tool is unavailable, perform the | |
| Find the best ranked one-step retrosynthetic path to the target. Use available tools to verify each candidate; if a required tool is unavailable, perform the |
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| 5. Evaluate the implied forward reaction. The reactants should regenerate the target in one step without adding, deleting, or rearranging unrelated atoms. | ||
| 6. If `predict_reaction_products` is available, use it to predict products from the proposed reactants, then canonicalize and compare the predicted | ||
| product with the target. If there is any inconsistency log it and try some other set of reactants. |
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Shouldn't 5 and 6 be merged?
| 5. Evaluate the implied forward reaction. The reactants should regenerate the target in one step without adding, deleting, or rearranging unrelated atoms. | ||
| 6. If `predict_reaction_products` is available, use it to predict products from the proposed reactants, then canonicalize and compare the predicted | ||
| product with the target. If there is any inconsistency log it and try some other set of reactants. | ||
| 7. If prediction tools are unavailable, perform the same forward-product equivalence check by chemical reasoning. |
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Repeating the statement in "Task:"
| product with the target. If there is any inconsistency log it and try some other set of reactants. | ||
| 7. If prediction tools are unavailable, perform the same forward-product equivalence check by chemical reasoning. | ||
| 8. If a candidate fails validation or there is any inconsistency, diagnose the issue, log it, and try another candidate. | ||
| 9. Choose the best validated step. |
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Suggested change
| 9. Choose the best validated step. | |
| 9. Choose the best validated step according to the ranking criteria below. |
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Changed the main retrosynthesis prompt to one that performed better on benchmarks. It adds in the AI preferred name and functional groups into the prompt along with making it more structured. Must have the new molecules.db in place before merging.
Also will now display the AI preferred name for a molecule if it doesn't exist in the current inchi lookup table.