Reaction verification during search improves retrosynthesis routes
Original title: Verification-Guided Retrosynthesis: Reaction Feedback and Evidence Timing
On Retro190, feeding verifier results into search lifts verified solvability from 51.1% to 62.6%.
The paper introduces Verification-Guided Reflow, which treats reaction verification as a decision inside AND/OR retrosynthesis search rather than only scoring finished routes. Binary verdicts prune rejected reactions or change search priority. On Retro190, using verification during search raises verified solvability from 51.1% to 62.6% versus evaluation without feedback. A later strategy, early pruning with delayed guidance, reaches 71.1% versus 61.1% with immediate guidance, using fewer proposal calls and unique verifier queries.
- Verified solvability counts targets with a complete route accepted stepwise by the verifier.
- Combining earlier verification with immediate prioritization underperformed either change alone.
- Rejected reactions are pruned immediately; accepted ones are prioritized on complete candidate routes.
- Delayed guidance used fewer proposal calls and unique verifier queries than immediate guidance.
From the original article
1 min read at arxiv.orgRetrosynthesis planning seeks synthesis routes from purchasable starting materials to a target molecule. Search over predicted reactions can connect a target to available materials, yet an infeasible reaction can invalidate the resulting route. Evaluating route quality only after search has finished cannot correct errors made during search.
By Hongxuan Shi · arxiv.org
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