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English(EN) Atom-anchored LLMs speak Chemistry: A Retrosynthesis Demonstration

LLM在高级化学任务中的评估，配备新基准

作者 PulseAugur 编辑部 · [2 个来源] ·

研究人员开发了新的基准和方法来评估和增强大型语言模型（LLM）在化学相关任务中的能力。其中一种方法，Speak-to-Structure（S^2-Bench），专注于开放域分子生成，超越了简单的“一对一”映射，以评估创造性和多样化的分子设计能力。另一种方法引入了原子锚定的LLM，它使用独特的原子标识符来锚定链式思维推理以进行分子转化，在逆合成等任务中取得了很高的成功率，而无需进行特定任务的训练。 AI

影响 新的基准和方法正在涌现，以推动LLM在化学领域进行更复杂的科学推理。

排序理由 该集群包含两篇学术论文，介绍了LLM在化学领域的新方法和基准。

在 arXiv cs.LG 阅读 →

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LLM在高级化学任务中的评估，配备新基准

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该集群包含两篇学术论文，介绍了LLM在化学领域的新方法和基准。
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报道来源 [2]

  1. arXiv cs.CL TIER_1 English(EN) · Jiatong Li, Junxian Li, Weida Wang, Yunqing Liu, Changmeng Zheng, Yatao Bian, Dongzhan Zhou, Xiao-yong Wei, Qing Li ·

    Speak-to-Structure：在开放域自然语言驱动的分子生成中评估LLM

    arXiv:2412.14642v4 Announce Type: replace Abstract: Recently, Large Language Models (LLMs) have demonstrated great potential in natural language-driven molecule discovery. However, existing datasets and benchmarks for molecule-text alignment are predominantly built on one-to-one …

  2. arXiv cs.LG TIER_1 English(EN) · Alan Kai Hassen, Andrius Bernatavicius, Antonius P. A. Janssen, Mike Preuss, Gerard J. P. van Westen, Djork-Arn\'e Clevert ·

    原子锚定大模型玩转化学：逆合成演示

    arXiv:2510.16590v2 Announce Type: replace Abstract: Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using genera…

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