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English(EN) Reaction precedents extend retrosynthetic prediction beyond training coverage

AI通过新的验证和先例方法推进逆合成规划 · 跟踪2个来源

作者 PulseAugur 编辑部 · [2 个来源] ·

两篇新研究论文探讨了人工智能驱动的逆合成的进展，逆合成是确定化学合成路线的过程。第一篇论文介绍了验证引导重排（VGR），它将反应验证整合到搜索过程中，以提高查找可行合成途径的准确性和效率。第二篇论文证明了在推理时使用反应先例如何能够显著扩展逆合成模型超出其训练数据的预测能力，甚至优于在更广泛数据集上训练的模型。 AI

影响 这些进展可以通过提高人工智能驱动的路线规划的准确性和范围来加速药物发现和化学合成。

排序理由 两篇在arXiv上发表的学术论文，详细介绍了人工智能驱动的化学逆合成的新方法。

在 arXiv cs.AI 阅读 →

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AI通过新的验证和先例方法推进逆合成规划 · 跟踪2个来源

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两篇在arXiv上发表的学术论文，详细介绍了人工智能驱动的化学逆合成的新方法。
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报道来源 [2]

  1. arXiv cs.AI TIER_1 English(EN) · Hongxuan Shi, Hankz Hankui Zhuo ·

    验证引导逆合成：反应反馈与证据时机

    arXiv:2610.38245v1 Announce Type: new Abstract: 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 resu…

  2. arXiv cs.AI TIER_1 English(EN) · Jiaxing Sun, Xuli Shen, Jiang Wu, Ruiyi Ding, Ruikang Zhang, Xiao An, Xibao Li, Yubin Wang, Xingjian Wei, Yinfan Wang, Yu Liu, Lingli Ge, Xi Xue, Xiaojian Wang, Lijun Wu, Chang-Yu Hsieh, Yuqiang Li, Bowen Zhou, Dahua Lin, Conghui He ·

    反应先例将逆合成预测扩展到训练覆盖范围之外

    arXiv:2610.40249v1 Announce Type: new Abstract: Reaction precedents guide retrosynthesis, but how far they can compensate for gaps in task-specific training coverage remains unclear. Using 2.71 million reactions, we restricted training and retrieval coverage by transformation or …

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