提出可精确高效推断的图生成模型,解决传统模型不可靠的问题
Probabilistic Graph Circuits: Deep Generative Models for Tractable Probabilistic Inference over Graphs
- 基于电路结构设计可精确推断的图生成模型
- 在分子图生成任务中性能优于或媲美不可靠模型
- 适合需要可靠概率推断的场景,如异常检测
深度生成模型(DGMs)在捕捉复杂图结构概率分布方面表现卓越,但其高度非线性特性导致推断不可行。尽管能表示概率分布,这些模型无法无需近似或特定查询设计即可回答基本推理问题,丧失了概率基础。为此,本文提出概率图电路(PGCs),一种可进行精确且高效的图上概率推断的可处理生成模型。尽管在排列不变性设定下同时实现精确与高效极具挑战,我们设计的PGCs具备内在不变性并满足这两项要求,但表达能力有限。因此,我们探索两种替代策略:一种牺牲效率,另一种牺牲精确性。实验表明,忽略排列不变性在异常检测中可能带来严重后果;而后者在分子图生成任务中表现优异,甚至超越现有不可处理的DGMs。
原文摘要 · Abstract (English)
Deep generative models (DGMs) have recently demonstrated remarkable success in capturing complex probability distributions over graphs. Although their excellent performance is attributed to powerful and scalable deep neural networks, it is, at the same time, exactly the presence of these highly non-linear transformations that makes DGMs intractable. Indeed, despite representing probability distributions, intractable DGMs deny probabilistic foundations by their inability to answer even the most basic inference queries without approximations or design choices specific to a very narrow range of queries. To address this limitation, we propose probabilistic graph circuits (PGCs), a framework of tractable DGMs that provide exact and efficient probabilistic inference over (arbitrary parts of) graphs. Nonetheless, achieving both exactness and efficiency is challenging in the permutation-invariant setting of graphs. We design PGCs that are inherently invariant and satisfy these two requirements, yet at the cost of low expressive power. Therefore, we investigate two alternative strategies to achieve the invariance: the first sacrifices the efficiency, and the second sacrifices the exactness. We demonstrate that ignoring the permutation invariance can have severe consequences in anomaly detection, and that the latter approach is competitive with, and sometimes better than, existing intractable DGMs in the context of molecular graph generation.
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