English(EN) RetroPlanner: Multi-Route Expansion and Multi-Objective Reasoning for LLM-Based Retrosynthesis Planning

RetroPlanner LLM改进多目标化学合成规划

作者 PulseAugur 编辑部 · [1 个来源] · 2026-10-15 04:00

研究人员开发了RetroPlanner，一个新的人工智能大语言模型（LLM）系统，旨在改进化学领域的多步逆合成规划。与以往通常只关注寻找单一可行的路线的方法不同，RetroPlanner同时扩展多条路线，并跨多个目标进行推理以确定其实用性。它根据反应可行性、一致性和起始原料成本来评估路线，旨在恢复更多替代路线并提高合成路径的质量。 AI

影响增强了人工智能在化学合成等复杂科学领域的应用能力。

排序理由详细介绍了一个新的基于LLM的规划系统的研究论文。[lever_c_demoted from research: ic=1 ai=1.0]

在 arXiv cs.AI 阅读 →

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arXiv cs.AI TIER_1 English(EN) · Ye Rin Kim, Yongjun Jeong, Seongjun Yun, Hanbum Ko, Soohyun Oh, Sungbin Lim, Sungwoong Kim · 2026-10-15 04:00

RetroPlanner：基于LLM的多路线扩展和多目标推理的逆合成规划

arXiv:2610.16391v1 Announce Type: new Abstract: Multi-step retrosynthesis planning is often considered solved once a route to purchasable starting materials is found, but such a route should also be practical in real-world chemistry. Recent LLM-based planners formulate this proce…

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RetroPlanner：基于LLM的多路线扩展和多目标推理的逆合成规划

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