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Counterfactual explanations of Graph Neural Networks (GNNs) offer a powerful way to understand data that can naturally be represented by a graph structure. Furthermore, in many domains, it is highly desirable to derive data-driven global explanations or rules that can better explain the high-level properties of the models and data in question. However, evaluating global counterfactual explanations is hard in real-world datasets due to a lack of human-annotated ground truth, which limits their use in areas like molecular sciences. Additionally, the increasing scale of these datasets provides a challenge for random search-based methods. In this paper, we develop a novel global explanation model RLHEX for molecular property prediction. It aligns the counterfactual explanations with humandefined principles, making the explanations more interpretable and easy for experts to evaluate. RLHEX includes a VAE-based graph generator to generate global explanations and an adapter to adjust the latent representation space to human-defined principles. Optimized by Proximal Policy Optimization (PPO), the global explanations produced by RLHEX cover 4.12% more input graphs and reduce the distance between the counterfactual explanation set and the input set by 0.47% on average across three molecular datasets. RLHEX provides a flexible framework to incorporate different human-designed principles into the counterfactual explanation generation process, aligning these explanations with domain expertise. The code and data are released at https://github.com/dqwang122/RLHEX.
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CLEAR: Generative Counterfactual Explanations on Graphs
Counterfactual explanations promote explainability in machine learning models by answering the question “how should the input instance be altered to obtain a desired predicted label?". The comparison of this instance before and after perturbation can enhance human interpretation. Most existing studies on counterfactual explanations are limited in tabular data or image data. In this paper, we study the problem of counterfactual explanation generation on graphs. A few studies have explored to generate counterfactual explanations on graphs, but many challenges of this problem are still not well-addressed: 1) optimizing in the discrete and disorganized space of graphs; 2) generalizing on unseen graphs; 3) maintaining the causality in the generated counterfactuals without prior knowledge of the causal model. To tackle these challenges, we propose a novel framework CLEAR which aims to generate counterfactual explanations on graphs for graph-level prediction models. Specifically, CLEAR leverages a graph variational autoencoder based mechanism to facilitate its optimization and generalization, and promotes causality by leveraging an auxiliary variable to better identify the causal model. Extensive experiments on both synthetic and real-world graphs validate the superiority of CLEAR over state-of-the-art counterfactual explanation methods on graphs in different aspects.
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- PAR ID:
- 10414112
- Date Published:
- Journal Name:
- Advances in neural information processing systems
- Volume:
- 35
- ISSN:
- 1049-5258
- Page Range / eLocation ID:
- 25895--25907
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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