结构代理：一种人工智能分子编辑器
El Agente Estructural: An Artificially Intelligent Molecular Editor
AI总结：
本文提出El Agente Estructural，一种多模态、自然语言驱动的几何生成与操控代理，用于自主化学和分子建模。该代理通过整合领域知识工具和视觉语言模型，实现对分子结构的精确操控，无需重建核心分子框架。
摘要：
我们介绍了El Agente Estructural，一种多模态、自然语言驱动的几何生成与操控代理，用于自主化学和分子建模。不同于基于生成模型的分子生成或编辑，Estructural模仿人类专家在三维空间中直接操控分子系统的方式，通过整合全面的领域知识工具和视觉语言模型实现。这种设计使代理能够精确控制原子或功能团的替换、原子连接性和立体化学，而无需重建广泛的分子核心框架。通过一系列代表性案例研究，我们证明Estructural能够在广泛的真实世界场景中实现化学意义的几何操控。这些场景包括位点选择性功能化、配体结合、配体交换、立体化学控制的结构构建、异构体互变、片段级结构分析、图像引导的结构生成（基于示意图反应机制）以及机制驱动的几何生成与修改。这些例子展示了多模态推理结合专门的几何感知工具如何支持超越结构生成的交互式和上下文感知的分子建模。展望未来，将Estructural整合到El Agente Quntur中，一个自主多代理量子化学平台中，通过添加复杂的三维结构生成和编辑工具增强其能力。
英文摘要：
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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