检验生成模型在宇宙初始条件推断中的不确定性可靠性
Learning the Universe: Posterior Reliability of Neural Generative Models in High-Dimensional Field-Level Inference of Cosmic Initial Conditions

- 用哈密顿蒙特卡洛作基准,对比两种生成模型的后验性能
- 发现均值匹配和相关性高不等于不确定性结构正确
- 适合从事高维科学推断与生成模型验证的研究者
准确的后验估计是科学推断的核心,因为不确定性决定了从观测数据中可可靠学习的内容。虽然马尔可夫链蒙特卡洛方法在高维情况下具有渐近收敛保证,但计算成本高昂。基于神经网络的生成模型可快速实现整个离散3D场的摊销推断,但通常缺乏收敛保证和严谨的精度评估。本文使用哈密顿蒙特卡洛获取参考后验样本,对隐式生成模型(Stochastic Interpolants)和显式似然模型(GLOW归一化流)进行了受控的场级评估。这一对比在典型应用中不可得,能够检测标准指标无法捕捉的后验几何错误。以从现今日常大尺度结构反推宇宙初始条件的宇宙学逆问题为例,为匹配现代宇宙学数据的精度,该问题越来越多依赖复杂、非线性且不可微分的模拟器,这与基于梯度的推断框架不兼容。生成模型为此提供解决方案,前提是其推断的后验是可靠的。本工作表明,仅匹配后验均值、边缘分布或达到高交叉相关性,并不意味着不确定性结构正确,这通过后验方差场和样本评估得以揭示。我们旨在提高对高维场级设置中不确定性估计挑战的认识,强调神经生成方法在科学应用中需谨慎设计与验证。
原文摘要 · Abstract (English)
Accurate posterior estimation is central to scientific inference, as uncertainties determine what can be reliably learned from observational data. While Markov chain Monte Carlo methods provide asymptotic convergence guarantees, they are computationally demanding in high-dimensional settings. Neural network-based generative models for entire discretized 3D fields enable fast amortized inference but often lack convergence guarantees and principled accuracy assessment. Using Hamiltonian Monte Carlo to obtain reference posterior samples, we conduct a controlled field-level evaluation of an implicit generative model (Stochastic Interpolants) and an explicit likelihood-based model (GLOW normalizing flows). This comparison, unavailable in typical applications, enables the detection of posterior geometry failures that standard metrics cannot capture. As a case study, we consider the cosmological inverse problem of inferring cosmic initial conditions from present-day large-scale structure. To match the precision of modern cosmological data, this problem increasingly relies on complex, non-linear, and non-differentiable simulators, which are incompatible with gradient-based inference frameworks. Generative models offer a route to address these challenges, provided their inferred posteriors are reliable. In this work, we show that matching posterior means, marginal distributions, or achieving high cross-correlation does not imply correct uncertainty structure, as revealed by posterior variance fields and sample-based evaluations. Through this work, we aim to raise awareness of the challenges of uncertainty estimation in high-dimensional field-level settings, highlighting the importance of careful design and validation of neural generative approaches for scientific applications.
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