# XInsight: Revealing Model Insights for GNNs with Flow-based Explanations

arXiv: https://arxiv.org/abs/2306.04791 · HTML: https://mlsanity.com/paper/2306.04791/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 31 of its 50 references that are in the map.
- First posted on arXiv 7 Jun 2023.

## Builds on (most cited first, 30 of 31)

- [Graph Attention Networks](https://mlsanity.com/paper/1710.10903/) (2017)
- [Grad-CAM: Visual Explanations from Deep Networks via Gradient-based Localization](https://mlsanity.com/paper/1610.02391/) (2016)
- [How Powerful are Graph Neural Networks?](https://mlsanity.com/paper/1810.00826/) (2018)
- [Neural Message Passing for Quantum Chemistry](https://mlsanity.com/paper/1704.01212/) (2017)
- [UMAP: Uniform Manifold Approximation and Projection for Dimension Reduction](https://mlsanity.com/paper/1802.03426/) (2018)
- [Deep Inside Convolutional Networks: Visualising Image Classification Models and Saliency Maps](https://mlsanity.com/paper/1312.6034/) (2013)
- [Graph Convolutional Neural Networks for Web-Scale Recommender Systems](https://mlsanity.com/paper/1806.01973/) (2018)
- [Striving for Simplicity: The All Convolutional Net](https://mlsanity.com/paper/1412.6806/) (2014)
- [Deep Neural Networks are Easily Fooled: High Confidence Predictions for Unrecognizable Images](https://mlsanity.com/paper/1412.1897/) (2014)
- [GNNExplainer: Generating Explanations for Graph Neural Networks](https://mlsanity.com/paper/1903.03894/) (2019)
- [TUDataset: A collection of benchmark datasets for learning with graphs](https://mlsanity.com/paper/2007.08663/) (2020)
- [Graph Neural Networks for Social Recommendation](https://mlsanity.com/paper/1902.07243/) (2019)
- [Neural Graph Collaborative Filtering](https://mlsanity.com/paper/1905.08108/) (2019)
- [Directional Message Passing for Molecular Graphs](https://mlsanity.com/paper/2003.03123/) (2020)
- [VectorNet: Encoding HD Maps and Agent Dynamics from Vectorized Representation](https://mlsanity.com/paper/2005.04259/) (2020)
- [Parameterized Explainer for Graph Neural Network](https://mlsanity.com/paper/2011.04573/) (2020)
- [Understanding Deep Image Representations by Inverting Them](https://mlsanity.com/paper/1412.0035/) (2014)
- [Flow Network based Generative Models for Non-Iterative Diverse Candidate Generation](https://mlsanity.com/paper/2106.04399/) (2021)
- [Explainability in Graph Neural Networks: A Taxonomic Survey](https://mlsanity.com/paper/2012.15445/) (2020)
- [Graph Convolutional Policy Network for Goal-Directed Molecular Graph Generation](https://mlsanity.com/paper/1806.02473/) (2018)
- [Self-supervised Graph Learning for Recommendation](https://mlsanity.com/paper/2010.10783/) (2020)
- [Trajectory balance: Improved credit assignment in GFlowNets](https://mlsanity.com/paper/2201.13259/) (2022)
- [XGNN: Towards Model-Level Explanations of Graph Neural Networks](https://mlsanity.com/paper/2006.02587/) (2020)
- [PGM-Explainer: Probabilistic Graphical Model Explanations for Graph Neural Networks](https://mlsanity.com/paper/2010.05788/) (2020)
- [GraphLIME: Local Interpretable Model Explanations for Graph Neural Networks](https://mlsanity.com/paper/2001.06216/) (2020)
- [Biological Sequence Design with GFlowNets](https://mlsanity.com/paper/2203.04115/) (2022)
- [Inverting Visual Representations with Convolutional Networks](https://mlsanity.com/paper/1506.02753/) (2015)
- [Generative Flow Networks for Discrete Probabilistic Modeling](https://mlsanity.com/paper/2202.01361/) (2022)
- [Graph-Based Deep Learning for Medical Diagnosis and Analysis: Past, Present and Future](https://mlsanity.com/paper/2105.13137/) (2021)
- [Graph-Based Spatial-Temporal Convolutional Network for Vehicle Trajectory Prediction in Autonomous Driving](https://mlsanity.com/paper/2109.12764/) (2021)

## Abstract (arXiv)

Progress in graph neural networks has grown rapidly in recent years, with many new developments in drug discovery, medical diagnosis, and recommender systems. While this progress is significant, many networks are `black boxes' with little understanding of the `what' exactly the network is learning. Many high-stakes applications, such as drug discovery, require human-intelligible explanations from the models so that users can recognize errors and discover new knowledge. Therefore, the development of explainable AI algorithms is essential for us to reap the benefits of AI. We propose an explainability algorithm for GNNs called eXplainable Insight (XInsight) that generates a distribution of model explanations using GFlowNets. Since GFlowNets generate objects with probabilities proportional to a reward, XInsight can generate a diverse set of explanations, compared to previous methods that only learn the maximum reward sample. We demonstrate XInsight by generating explanations for GNNs trained on two graph classification tasks: classifying mutagenic compounds with the MUTAG dataset and classifying acyclic graphs with a synthetic dataset that we have open-sourced. We show the utility of XInsight's explanations by analyzing the generated compounds using QSAR modeling, and we find that XInsight generates compounds that cluster by lipophilicity, a known correlate of mutagenicity. Our results show that XInsight generates a distribution of explanations that uncovers the underlying relationships demonstrated by the model. They also highlight the importance of generating a diverse set of explanations, as it enables us to discover hidden relationships in the model and provides valuable guidance for further analysis.