提出新方法实现稳定逆向设计,可自动生成并拒绝不可靠结果。
Generative Inverse Design with Abstention via Diagonal Flow Matching
- 通过坐标零锚定策略解决传统方法对顺序和尺度敏感问题。
- 在784维设计空间中误差显著降低,部分任务提升一个数量级。
- 内置不确定性检测,支持优选、拒答和异常目标识别。
逆向设计旨在寻找实现目标性能 $y^*$ 的设计参数 $x$。生成式方法学习设计与标签间的双向映射,支持多样化解的采样。然而,标准条件流匹配(CFM)在逆问题中因标签与设计参数配对而对任意排序和缩放敏感,导致训练不稳定。本文提出对角流匹配(Diag-CFM),通过将设计坐标与噪声配对、标签与零配对的零锚定策略,使学习问题在坐标置换下保持不变性。该方法在高达 $P{=}784$ 的设计维度上,相比 CFM 和可逆神经网络基线,显著降低往返误差,多个基准测试取得数量级提升。我们构建了两种架构内生不确定性度量——零偏离与自一致性,实现三项实用能力:多生成结果中的最优选择、不可靠预测的拒答、分布外目标检测;在所有任务中持续优于集成与通用方案。验证涵盖机翼、燃气轮机燃烧室、可扩展解析基准、光子学逆向设计任务及图像统计基准。
原文摘要 · Abstract (English)
Inverse design aims to find design parameters $x$ achieving target performance $y^*$. Generative approaches learn bidirectional mappings between designs and labels, enabling diverse solution sampling. However, standard conditional flow matching (CFM), when adapted to inverse problems by pairing labels with design parameters, exhibits strong sensitivity to their arbitrary ordering and scaling, leading to unstable training. We introduce Diagonal Flow Matching (Diag--CFM), which resolves this through a zero-anchoring strategy that pairs design coordinates with noise and labels with zero, making the learning problem provably invariant to coordinate permutations. This yields substantially lower round-trip error than CFM and invertible neural network baselines across design dimensions up to $P{=}784$, including order-of-magnitude gains on several benchmarks. We develop two architecture-intrinsic uncertainty metrics, Zero-Deviation and Self-Consistency, that enable three practical capabilities: selecting the best candidate among multiple generations, abstaining from unreliable predictions, and detecting out-of-distribution targets; consistently outperforming ensemble and general-purpose alternatives across all tasks. We validate on airfoil, gas turbine combustor, scalable analytical benchmarks, a photonics inverse-design task, and an image-statistics benchmark.
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