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English(EN) Training Chemical Plausibility-Aware Large Language Models for Single-Step Retrosynthesis

LLMs通过新模型和框架推动化学逆合成预测 · 跟踪4个来源

作者 PulseAugur 编辑部 · [4 个来源] ·

研究人员正在开发用于化学逆合成的先进大型语言模型（LLMs），旨在改进分子合成路线的预测。一种方法C3LM利用了约4560万个反应的庞大数据集和Top-K提示策略来生成多样化且合理的反应预测，在URSA-expert-2026等基准测试中取得了最先进的成果。另一种方法RetroMPA作为一个即插即用框架，通过整合化学知识作为先验来增强现有的逆合成模型，在USPTO-50K等数据集上显示出显著的准确性提升。此外，ConfRetro利用Transformer模型中的3D构象信息和空间结构，在无模板逆合成方面取得了新的最先进性能。 AI

影响 这些LLMs在化学逆合成方面的进展可能会加速药物发现和有机合成规划。

排序理由 多篇研究论文详细介绍了用于化学逆合成预测的新模型和框架。

在 arXiv cs.AI 阅读 →

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LLMs通过新模型和框架推动化学逆合成预测 · 跟踪4个来源

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多篇研究论文详细介绍了用于化学逆合成预测的新模型和框架。
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报道来源 [4]

  1. arXiv cs.AI TIER_1 English(EN) · Bogdan Zagribelnyy, Ivan Ilin, Nikita Bondarev, Maksim Kuznetsov, Mathieu Reymond, Vladimir Aladinskiy, Alex Aliper, Alex Zhavoronkov ·

    为单步逆合成训练具有化学合理性感知能力的大型语言模型

    arXiv:2608.18940v1 Announce Type: cross Abstract: Single-step retrosynthesis is a central component of computer-aided synthesis planning, yet its intrinsically one-to-many nature is poorly captured by single-answer evaluation and benchmarking protocols. To address this, we introd…

  2. Hugging Face Daily Papers TIER_1 English(EN) ·

    为单步逆合成训练具有化学合理性感知能力的大型语言模型

    Top-K prompting and plausibility-aware training improve diverse reaction prediction in single-step retrosynthesis, yielding state-of-the-art results on a large verified reaction dataset and motivating ensemble systems.

  3. arXiv cs.AI TIER_1 English(EN) · Mianzhi Liu, Fan Xiao, Zhiliang Yu, Huayang Huang, Yuke Li, Yi Yang, Wenbo Liu, Yu Wu ·

    RetroMPA：一个分子属性感知的辅助框架，用于增强逆合成预测

    arXiv:2608.16111v1 Announce Type: cross Abstract: Retrosynthesis is a cornerstone of drug discovery and organic synthesis. While data-driven deep learning models have shown remarkable progress, they autonomously learn reaction patterns from extensive datasets with limited integra…

  4. arXiv cs.AI TIER_1 English(EN) · Jiaxi Zhuang, Yu Zhang, Ying Qian, Aimin Zhou ·

    ConfRetro：一种三维感知无模板方法，通过分子构象信息增强逆合成

    arXiv:2501.12434v3 Announce Type: replace-cross Abstract: Motivation: Retrosynthesis plays a crucial role in organic synthesis and drug discovery, focusing on identifying a set of reactants capable of synthesizing a target product molecule. Although the existing approaches have s…

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