arXiv:2512.15746cs.LGcond-mat.mtrl-sci2025-12被引 3

用统一框架实现材料微观结构的快速精准逆向设计。

A Unified Generative-Predictive Framework for Deterministic Inverse Design

论文配图:A Unified Generative-Predictive Framework for Deterministic Inverse Design
图 1 · 摘自论文原文
  • 构建生成与预测联合的潜空间,实现正向物理建模与逆向设计统一。
  • 热导率逆设计误差低于1%,前向预测 $R^2=0.98$,像素重建误差<5%。
  • 支持实时生成,适用于需物理约束的材料逆向设计场景。

异质材料微观结构的逆向设计是根本上病态且计算成本高昂的问题,尤其在高维设计空间、多模态输入属性及高度非线性正向物理条件下更为严重。尽管现代生成模型能精确建模复杂正向行为,但多数无法天然支持快速、稳定且确定性的逆向求解。本文提出 Janus 框架,融合深度编码器-解码器与可分离的 KHRONOS 预测头,通过联合优化使潜空间同时满足生成逆向与物理预测需求,实现潜在变量的解耦。在 MNIST 数据集上验证了高质量重建与多样生成能力;应用于热导率标记的微结构逆向设计,前向预测 $R^2=0.98$(相对误差2%),像素级重建误差低于5%,逆向解满足目标属性误差小于1%。潜空间平滑遍历与 UMAP 可视化证实低维解耦结构的存在。该框架在单个潜空间中统一预测与生成,显著降低计算成本,实现接近实时的物理引导逆向生成。

原文摘要 · Abstract (English)

Inverse design of heterogeneous material microstructures is a fundamentally ill-posed and famously computationally expensive problem. This is exacerbated by the high-dimensional design spaces associated with finely resolved images, multimodal input property streams, and a highly nonlinear forward physics. Whilst modern generative models excel at accurately modeling such complex forward behavior, most of them are not intrinsically structured to support fast, stable \emph{deterministic} inversion with a physics-informed bias. This work introduces Janus, a unified generative-predictive framework to address this problem. Janus couples a deep encoder-decoder architecture with a predictive KHRONOS head, a separable neural architecture. Topologically speaking, Janus learns a latent manifold simultaneously isometric for generative inversion and pruned for physical prediction; the joint objective inducing \emph{disentanglement} of the latent space. Janus is first validated on the MNIST dataset, demonstrating high-fidelity reconstruction, accurate classification and diverse generative inversion of all ten target classes. It is then applied to the inverse design of heterogeneous microstructures labeled with thermal conductivity. It achieves a forward prediction accuracy $R^2=0.98$ (2\% relative error) and sub-5\% pixelwise reconstruction error. Inverse solutions satisfy target properties to within $1\%$ relative error. Inverting a sweep through properties reveal smooth traversal of the latent manifold, and UMAP visualization confirms the emergence of a low-dimensional, disentangled manifold. By unifying prediction and generation within a single latent space, Janus enables real-time, physics-informed inverse microstructure generation at a lower computational cost typically associated with classical optimization-based approaches.

逆向设计生成模型材料科学潜空间

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