Support-Proximity Augmented Diffusion Estimation for Offline Black-Box Optimization
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| Main Authors: | , , , , , , , |
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| Format: | Preprint |
| Published: |
2026
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| _version_ | 1866913151860080640 |
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| author | Yang, Yonghan Yuan, Ye Sun, Zipeng Du, Linfeng He, Bowei Wu, Haolun Chen, Can Liu, Xue |
| author_facet | Yang, Yonghan Yuan, Ye Sun, Zipeng Du, Linfeng He, Bowei Wu, Haolun Chen, Can Liu, Xue |
| contents | Offline black-box optimization aims to discover novel designs with high property scores using only a static dataset, a task fundamentally challenged by the out-of-distribution (OOD) extrapolation problem. Existing approaches typically bifurcate into inverse methods, which struggle with the ill-posed nature of mapping scores to designs, and forward methods, which often lack the distributional expressivity to quantify uncertainty effectively. In this work, we propose SPADE (Support-Proximity Augmented Diffusion Estimation), a novel framework that reimagines forward surrogate modeling through the lens of conditional generative modeling. SPADE models the forward likelihood p(y|x) using a diffusion model, but with two critical enhancements to tailor it for optimization: (1) a Calibrated Diffusion Estimation module that enforces global consistency in statistical moments and pairwise rankings, and (2) a Support-Proximity Regularization mechanism that implicitly internalizes the data manifold constraint p(x) via kNN-based density estimation. Theoretically, we prove that our regularization is first-order equivalent to maximizing a Bayesian posterior with a valid design prior. Empirically, SPADE achieves state-of-the-art performance across Design-Bench tasks and an LLM data mixture optimization benchmark. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2605_11246 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Support-Proximity Augmented Diffusion Estimation for Offline Black-Box Optimization Yang, Yonghan Yuan, Ye Sun, Zipeng Du, Linfeng He, Bowei Wu, Haolun Chen, Can Liu, Xue Machine Learning Offline black-box optimization aims to discover novel designs with high property scores using only a static dataset, a task fundamentally challenged by the out-of-distribution (OOD) extrapolation problem. Existing approaches typically bifurcate into inverse methods, which struggle with the ill-posed nature of mapping scores to designs, and forward methods, which often lack the distributional expressivity to quantify uncertainty effectively. In this work, we propose SPADE (Support-Proximity Augmented Diffusion Estimation), a novel framework that reimagines forward surrogate modeling through the lens of conditional generative modeling. SPADE models the forward likelihood p(y|x) using a diffusion model, but with two critical enhancements to tailor it for optimization: (1) a Calibrated Diffusion Estimation module that enforces global consistency in statistical moments and pairwise rankings, and (2) a Support-Proximity Regularization mechanism that implicitly internalizes the data manifold constraint p(x) via kNN-based density estimation. Theoretically, we prove that our regularization is first-order equivalent to maximizing a Bayesian posterior with a valid design prior. Empirically, SPADE achieves state-of-the-art performance across Design-Bench tasks and an LLM data mixture optimization benchmark. |
| title | Support-Proximity Augmented Diffusion Estimation for Offline Black-Box Optimization |
| topic | Machine Learning |
| url | https://arxiv.org/abs/2605.11246 |