Inverse Design for Conditional Distribution Matching

Abstract

Generative models are powerful tools for sampling from a learned distribution $\mathcal{P}(Y \mid X)$, and inverse-design methods invert this map to find an input $x$ that produces a desired point output $y^*$. However, many design goals are naturally distributional rather than pointwise, incorporating the inherent uncertainty of $Y$ and targeting a specific form for it, a task not addressed by standard inverse design. To address this issue we introduce Conditional Distribution Matching (CDM), a new inverse-design problem class in generative modeling: given a joint distribution $\mathcal{P}(X, Y)$ and a target distribution $\mathcal{G}(Y)$, find an input $x^*$ whose induced conditional distribution $\mathcal{P}(Y \mid X = x^*)$ matches $\mathcal{G}$. We formally define two variants: Conditional Distribution Matching Sampling (CDMS) and Conditional Distribution Matching Optimization (CDMO). To solve these problems, we propose MLGD-F (Matching-Loss Guided Diffusion with a Fast inner sampler), a plug-and-play inference-time algorithm that combines a pretrained score-based diffusion model with a pretrained fast conditional sampler, requiring no additional training or fine-tuning. By leveraging single-step conditional sampling, MLGD-F enables tractable gradient computation, making the estimation of $\mathcal{P}(Y \mid X)$ both memory-efficient and computationally lightweight. We validate MLGD-F on synthetic benchmarks, structured image transformations, and generative editing optimization, demonstrating reliable recovery of inputs whose conditional distributions match diverse user-specified targets, including discrete mixtures and continuous low-rank supports.