用深度高斯过程建模有向无环图中的函数组合,实现不确定性传播与可解释推理。
Deep Gaussian Processes on Directed Acyclic Graphs

- 基于图结构的深层高斯过程,融合函数组合与不确定性建模
- 理论证明输入差异在渐近深度下几乎必然保留,且受图拓扑影响
- 适用于因果建模、多精度仿真等需解释性的复杂系统建模
许多现实世界过程可表示为在有向无环图(DAG)上函数的组合。在因果建模中,这对应于底层机制;在工程中,代表多精度层级;在基因调控网络中,对应转录因子。这些函数在图上部分观测,测量存在噪声且采样异质,给重建、不确定性传播和推断带来挑战。为此,我们对函数施加先验,自然导出深度高斯过程在DAG上的形式。理论上研究其先验坍缩行为,以及图拓扑和中间观测对信息保留的影响。我们得到输入区分性在渐近深度下几乎必然保持的下界,识别出广泛适用的核函数类别,并验证了Dunlop等人提出的关于输入连接作用的观点。我们提出一种结构化变分近似方法,保留图依赖关系,维持组合不确定性,并捕捉碰撞节点的解释抵消效应。最后,我们在隐含碰撞节点的DAG、蛋白质信号网络和多精度重离子碰撞模拟任务中实证验证了理论结果与方法,达到当前最优性能,恢复低精度贡献,并实现模拟器层级的可解释性。
原文摘要 · Abstract (English)
Many real-world processes can be represented as compositions of functions along a directed acyclic graph (DAG). In causal modelling, these correspond to the underlying mechanisms; in engineering, to multiple fidelity levels; and in gene-regulatory networks, to transcription factors. These functions are partially observed across the DAG, with noisy and heterogeneously sampled measurements, posing significant challenges for reconstruction, uncertainty propagation, and inference. To tackle these challenges, we place priors over functions and naturally arrive at Deep Gaussian Processes over DAGs. We theoretically study their prior-collapse behaviour, and the effect of graph topology and intermediate observations on the preservation of information. We obtain almost-sure lower bounds on the asymptotic frequency of depths at which the distinction between inputs is preserved, identify broad kernel classes for which these hold, and prove an observation by \cite{dunlop2018} on the role of input connections. We offer a structured variational approximation that retains graph dependencies, preserves compositional uncertainty, and captures the explaining-away behaviour of colliders. Finally, we empirically validate our theoretical results and our methodology, and model a latent-collider DAG, a protein signalling network, and a multi-fidelity heavy-ion collision emulation task, attaining state-of-the-art performance while recovering low-fidelity contributions and yielding interpretability of the simulator hierarchy.
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