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Generative Inverse Design with Abstention via Diagonal Flow Matching

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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