用AI直接操控分子三维结构,精准修改官能团和立体化学。
El Agente Estructural: An Artificially Intelligent Molecular Editor
- 通过视觉语言模型与领域工具融合,实现人脑式三维分子操作。
- 支持多种真实场景下的精准结构修改,如定位功能化与异构体转换。
- 适合需要精细分子设计的药物研发人员使用。
我们提出 El Agente Estructural,一个基于自然语言驱动的多模态分子几何生成与编辑智能体,用于自主化学与分子建模。与传统生成模型不同,Estructural 模拟人类专家在三维空间中直接操纵分子系统的方式,整合了大量领域知识工具与视觉-语言模型。该设计可实现原子或官能团替换、原子连接性调整及立体化学控制,而无需重建复杂的分子骨架。通过一系列典型案例,我们展示了其在真实世界场景中的化学意义明确的几何操作能力,包括位点选择性功能化、配体结合与交换、立体化学可控结构构建、异构体互变、片段级结构分析、图像引导的机理反应结构生成,以及机制驱动的结构生成与修改。这些例子说明,当多模态推理与几何感知工具结合时,可实现超越结构生成的交互式、上下文感知分子建模。展望未来,将 Estructural 集成至 El Agente Quntur(一个自主多智能体量子化学平台),将进一步增强其三维结构生成与编辑能力。
原文摘要 · Abstract (English)
We present El Agente Estructural, a multimodal, natural-language-driven geometry-generation and manipulation agent for autonomous chemistry and molecular modelling. Unlike molecular generation or editing via generative models, Estructural mimics how human experts directly manipulate molecular systems in three dimensions by integrating a comprehensive set of domain-informed tools and vision-language models. This design enables precise control over atomic or functional group replacements, atomic connectivity, and stereochemistry without the need to rebuild extensive core molecular frameworks. Through a series of representative case studies, we demonstrate that Estructural enables chemically meaningful geometry manipulation across a wide range of real-world scenarios. These include site-selective functionalization, ligand binding, ligand exchange, stereochemically controlled structure construction, isomer interconversion, fragment-level structural analysis, image-guided generation of structures from schematic reaction mechanisms, and mechanism-driven geometry generation and modification. These examples illustrate how multimodal reasoning, when combined with specialized geometry-aware tools, supports interactive and context-aware molecular modelling beyond structure generation. Looking forward, the integration of Estructural into El Agente Quntur, an autonomous multi-agent quantum chemistry platform, enhances its capabilities by adding sophisticated tools for the generation and editing of three-dimensional structures.
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