# GraphPPD: Posterior Predictive Modelling for Graph-Level Inference

arXiv: https://arxiv.org/abs/2508.16995 · HTML: https://mlsanity.com/paper/2508.16995/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 48 of its 69 references that are in the map.
- First posted on arXiv 23 Aug 2025.

## Builds on (most cited first, 30 of 48)

- [Attention Is All You Need](https://mlsanity.com/paper/1706.03762/) (2017)
- [Semi-Supervised Classification with Graph Convolutional Networks](https://mlsanity.com/paper/1609.02907/) (2016)
- [Dropout as a Bayesian Approximation: Representing Model Uncertainty in Deep Learning](https://mlsanity.com/paper/1506.02142/) (2015)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Simple and Scalable Predictive Uncertainty Estimation using Deep Ensembles](https://mlsanity.com/paper/1612.01474/) (2016)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [Prototypical Networks for Few-shot Learning](https://mlsanity.com/paper/1703.05175/) (2017)
- [Open Graph Benchmark: Datasets for Machine Learning on Graphs](https://mlsanity.com/paper/2005.00687/) (2020)
- [Convolutional Neural Networks on Graphs with Fast Localized Spectral Filtering](https://mlsanity.com/paper/1606.09375/) (2016)
- [Graph Convolutional Neural Networks for Web-Scale Recommender Systems](https://mlsanity.com/paper/1806.01973/) (2018)
- [Strategies for Pre-training Graph Neural Networks](https://mlsanity.com/paper/1905.12265/) (2019)
- [Weisfeiler and Leman Go Neural: Higher-order Graph Neural Networks](https://mlsanity.com/paper/1810.02244/) (2018)
- [Hierarchical Graph Representation Learning with Differentiable Pooling](https://mlsanity.com/paper/1806.08804/) (2018)
- [Convolutional Networks on Graphs for Learning Molecular Fingerprints](https://mlsanity.com/paper/1509.09292/) (2015)
- [TUDataset: A collection of benchmark datasets for learning with graphs](https://mlsanity.com/paper/2007.08663/) (2020)
- [Recipe for a General, Powerful, Scalable Graph Transformer](https://mlsanity.com/paper/2205.12454/) (2022)
- [Hyperband: A Novel Bandit-Based Approach to Hyperparameter Optimization](https://mlsanity.com/paper/1603.06560/) (2016)
- [Benchmarking Graph Neural Networks](https://mlsanity.com/paper/2003.00982/) (2020)
- [Graph U-Nets](https://mlsanity.com/paper/1905.05178/) (2019)
- [Rethinking Graph Transformers with Spectral Attention](https://mlsanity.com/paper/2106.03893/) (2021)
- [Self-Attention Graph Pooling](https://mlsanity.com/paper/1904.08082/) (2019)
- [Tune: A Research Platform for Distributed Model Selection and Training](https://mlsanity.com/paper/1807.05118/) (2018)
- [Transformers Can Do Bayesian Inference](https://mlsanity.com/paper/2112.10510/) (2021)
- [Graph Neural Networks with Learnable Structural and Positional Representations](https://mlsanity.com/paper/2110.07875/) (2021)
- [Do Transformers Really Perform Bad for Graph Representation?](https://mlsanity.com/paper/2106.05234/) (2021)
- [Neural Processes](https://mlsanity.com/paper/1807.01622/) (2018)
- [What Are Bayesian Neural Network Posteriors Really Like?](https://mlsanity.com/paper/2104.14421/) (2021)
- [Attentive Neural Processes](https://mlsanity.com/paper/1901.05761/) (2019)
- [ASAP: Adaptive Structure Aware Pooling for Learning Hierarchical Graph Representations](https://mlsanity.com/paper/1911.07979/) (2019)
- [Transformer Neural Processes: Uncertainty-Aware Meta Learning Via Sequence Modeling](https://mlsanity.com/paper/2207.04179/) (2022)

## Abstract (arXiv)

Accurate modelling and quantification of predictive uncertainty is crucial in deep learning since it allows a model to make safer decisions when the data is ambiguous and facilitates the users' understanding of the model's confidence in its predictions. Along with the tremendously increasing research focus on graph neural networks (GNNs) in recent years, there have been numerous techniques which strive to capture the uncertainty in their predictions. However, most of these approaches are specifically designed for node or link-level tasks and cannot be directly applied to graph-level learning problems. In this paper, we propose a novel variational modelling framework for the posterior predictive distribution~(PPD) to obtain uncertainty-aware prediction in graph-level learning tasks. Based on a graph-level embedding derived from one of the existing GNNs, our framework can learn the PPD in a data-adaptive fashion. Experimental results on several benchmark datasets exhibit the effectiveness of our approach.