将扩散模型用于二维空间参数反演,实现真实不确定性量化。
Parameter Inference and Uncertainty Quantification with Diffusion Models: Extending CDI to 2D Spatial Conditioning
- 用条件扩散模型扩展CDI,支持从2D图像直接推断参数
- 在模拟电子衍射数据上验证,后验分布与测量约束一致
- 适合材料科学中需量化不确定性的复杂反问题
不确定性量化在科学反问题中至关重要,用于区分可识别参数与因观测受限而模糊的参数。基于条件扩散模型的反问题求解器(CDI)此前已成功应用于一维时间信号的概率推断,但其在高维空间数据中的适用性尚未探索。本文将CDI扩展至二维空间条件建模,实现了从空间观测中直接进行概率参数推断。我们在会聚束电子衍射(CBED)参数反演任务上进行了验证——这是材料表征中一个挑战性的多参数反问题,需从二维衍射图谱中提取样品几何、电子结构和热性质。使用带有真实参数的模拟CBED数据,结果表明CDI生成的后验分布具有良好校准性,能准确反映测量约束:对可确定量给出紧凑分布,对模糊参数给出适当宽泛分布。相比之下,标准回归方法虽在整体指标上表现良好,却通过为未充分约束参数预测训练集均值而掩盖了真实不确定性。结果证实CDI成功从时序域拓展至空间域,提供了科学推断所需的真正不确定性信息。
原文摘要 · Abstract (English)
Uncertainty quantification is critical in scientific inverse problems to distinguish identifiable parameters from those that remain ambiguous given available measurements. The Conditional Diffusion Model-based Inverse Problem Solver (CDI) has previously demonstrated effective probabilistic inference for one-dimensional temporal signals, but its applicability to higher-dimensional spatial data remains unexplored. We extend CDI to two-dimensional spatial conditioning, enabling probabilistic parameter inference directly from spatial observations. We validate this extension on convergent beam electron diffraction (CBED) parameter inference - a challenging multi-parameter inverse problem in materials characterization where sample geometry, electronic structure, and thermal properties must be extracted from 2D diffraction patterns. Using simulated CBED data with ground-truth parameters, we demonstrate that CDI produces well-calibrated posterior distributions that accurately reflect measurement constraints: tight distributions for well-determined quantities and appropriately broad distributions for ambiguous parameters. In contrast, standard regression methods - while appearing accurate on aggregate metrics - mask this underlying uncertainty by predicting training set means for poorly constrained parameters. Our results confirm that CDI successfully extends from temporal to spatial domains, providing the genuine uncertainty information required for robust scientific inference.
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