arXiv:2607.24274cs.LGcs.AI2026-07

用物理引导的生成AI,精准设计三维多孔材料结构。

Physics-Guided Generative AI for Property-Targeted 3D Porous Media Design

论文配图:Physics-Guided Generative AI for Property-Targeted 3D Porous Media Design
图 1 · 摘自论文原文
  • 结合变分自编码器与扩散模型,构建物理可解释的隐空间。
  • 生成结构在孔隙率和方向渗透率上更贴近目标值。
  • 适合材料逆向设计与工程仿真中的智能生成任务。

三维多孔介质的逆向设计在过滤、催化、储能、燃料电池、热管理及生物支架等领域至关重要,但挑战在于多种孔隙结构可能具有相似孔隙率或渗透率,而微小结构变化却会显著影响传输性能。本文提出一种物理引导的生成式AI框架,融合属性感知变分自编码器、条件隐空间扩散模型及独立训练的可微分结构-属性代理模型。该框架学习紧凑且具物理意义的隐设计空间,生成满足目标孔隙率与方向渗透率的多孔结构,并在去噪与解码过程中利用属性级反馈进行优化。在程序生成结构与真实微CT多孔介质数据集上的实验表明,相比代表性属性感知变分自编码器与隐空间扩散基线,本方法在目标属性匹配度、方向渗透率控制能力及属性相关性方面均有提升。结果展示了复杂多孔几何可控逆向设计的可扩展路径,并为工程与先进材料发现中的仿真引导生成式AI奠定了基础。

原文摘要 · Abstract (English)

Inverse design of three-dimensional porous media is central to applications in filtration, catalysis, energy storage, fuel cells, thermal management, and biomedical scaffolds, but remains challenging because many distinct pore geometries can share similar porosity or permeability while small structural changes can strongly affect transport behaviour. This paper proposes a physics-guided generative AI framework for property-targeted porous media design, combining a property-aware variational autoencoder, a conditional latent diffusion model, and an independently trained differentiable structure-to-property surrogate. The framework learns a compact, physically informative latent design space, generates porous structures conditioned on target porosity and directional permeability, and refines generated samples using property-level feedback during denoising and decoding. Experiments on procedurally generated structures and real micro-CT porous-media datasets show improved target-property matching, directional permeability control, and property correlation compared with representative property-aware variational-autoencoder and latent-diffusion baselines. The results demonstrate a scalable route towards controllable inverse design of complex porous geometries and establish a foundation for simulation-informed generative AI tools in engineering and advanced materials discovery.

生成式AI多孔材料逆向设计物理引导

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