arXiv:2604.13520cs.LG2026-04

提出可编辑的金属有机框架设计新方法,实现结构连续优化与生成。

LEGO-MOF: Equivariant Latent Manipulation for Editable, Generative, and Optimizable MOF Design

论文配图:LEGO-MOF: Equivariant Latent Manipulation for Editable, Generative, and Optimizable MOF Design
图 1 · 摘自论文原文
  • 用等变潜空间实现分子骨架的连续操控
  • 碳捕获能力提升147.5%,且结构始终有效
  • 适合材料设计、生成与优化一体化研究者

金属-有机框架(MOFs)在碳捕获中前景广阔,但其庞大设计空间难以探索。现有深度生成模型多为前馈式结构生成器,依赖预定义构建块库和不可微分的后期优化,切断了持续编辑所需的信息流。本文提出目标驱动的生成框架,核心为LinkerVAE,将离散3D化学图映射到连续、SE(3)等变的潜空间。该平滑流形支持几何感知操作,包括隐式化学风格迁移与零样本同构扩展。在此基础上,引入测试时优化(TTO)策略,利用高精度代理模型对现有MOF的潜空间图进行持续优化以达成目标性能。该方法系统提升碳捕获表现,纯CO2吸附量平均提高147.5%,同时严格保证结构有效性。结合潜空间扩散模型与刚体组装,实现全链路可微分的自动化发现、靶向优化与编辑路径,为功能材料设计提供可扩展方案。

原文摘要 · Abstract (English)

Metal-organic frameworks (MOFs) are highly promising for carbon capture, yet navigating their vast design space remains challenging. Recent deep generative models enable de novo MOF design but primarily act as feed-forward structure generators. By heavily relying on predefined building block libraries and non-differentiable post-optimization, they fundamentally sever the information flow required for continuous structural editing. Here, we propose a target-driven generative framework focused on continuous structural manipulation. At its core is LinkerVAE, which maps discrete 3D chemical graphs into a continuous, SE(3)-equivariant latent space. This smooth manifold unlocks geometry-aware manipulations, including implicit chemical style transfer and zero-shot isoreticular expansion. Building upon this, we introduce a test-time optimization (TTO) strategy, utilizing an accurate surrogate model to continuously optimize the latent graphs of existing MOFs toward desired properties. This approach systematically enhances carbon capture performance, achieving a striking average relative boost of 147.5% in pure CO2 uptake while strictly preserving structural validity. Integrated with a latent diffusion model and rigid-body assembly for full MOF construction, our framework establishes a scalable, fully differentiable pathway for both the automated discovery, targeted optimization and editing of functional materials.

MOF设计生成模型结构优化等变学习

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