VGR 方法将逆合成规划的验证可解率从 51.1% 提升至 71.1%
Verification-Guided Retrosynthesis: Reaction Feedback and Evidence Timing
这篇 arXiv 论文教你在分子逆合成搜索里实时嵌入反应验证，Retro190 上可解率提到 71.1%，做药物合成规划的值得看看细节。
逆合成规划的目标是从可购买原料出发找到通向目标分子的合成路线，但预测反应中不可行的反应会让整条路线失效。论文提出 Verification-Guided Reflow（VGR），把反应验证作为 AND/OR 搜索中的决策动作，用二值判定结果排除反应或调整搜索优先级。在 Retro190 基准上，把验证结果反馈进搜索使验证可解率从 51.1% 升到 62.6%。实验发现提前验证与即时提升已接受反应优先级单独使用各自有效，但组合反而变差，因此提出早剪枝加延迟引导策略，将验证可解率进一步从 61.1% 提高到 71.1%，同时减少了提议调用和验证器查询次数。
Verification-Guided Retrosynthesis: Reaction Feedback and Evidence Timing
Retrosynthesis 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. We introduce Verification-Guided Reflow (VGR), incorporating reaction verification as a decision action in AND/OR search. Verification results are represented as binary verdicts; queries are scheduled from the search structure, and acquired verdicts exclude reactions or adjust search priorities. We define verified solvability as the fraction of targets for which a complete route accepted stepwise by the verifier is found. On Retro190, feeding verification results into search increases verified solvability from 51.1% to 62.6% relative to route evaluation without feedback. Further controlled experiments show that earlier verification and immediate prioritization of accepted reactions each improve route discovery, yet combining them performs worse than either change alone. We therefore propose early pruning and delayed guidance: rejected reactions are pruned immediately, while accepted reactions gain search priority when processed as part of a complete candidate route. In a separate comparison with the verification scheduling rule fixed, this strategy increases verified solvability from 61.1% with immediate guidance to 71.1%, using fewer proposal calls and unique verifier queries.