A Completion-Aware Framework for Impactful Counterfactual Explainability in Graph Neural Networks

Graph Neural Networks (GNNs) achieve strong predictive performance on graph-structured data across domains such as chemistry, biology, and network analysis, yet they provide no intrinsic explanation of their predictions. This limits their adoption in high-stakes and safety-critical settings. Counterfactual explanations address this by revealing the minimal structural modifications that would change a model's prediction. On graphs, however, such a modification is hard to produce. The search space is discrete and combinatorial, and a valid answer must respect categorical node and edge types together with domain rules such as chemical valency in the case of molecular graphs. Existing explainers give up one of two things. Either edits are not held on the data manifold, or the search does not span the full edit space. We propose Graph Diffusion Counterfactual Explanation via Inversion (GDCE-I), which gives up neither. A discrete denoising diffusion model with a novel discrete inversion scheme enables distribution-aware edits leveraging the whole domain edit space. We further address the incomplete and inconsistent evaluation of graph counterfactuals by deriving a framework of explanation desiderata and applying it to every method under one shared protocol. Across four benchmarks, GDCE-I outperforms related work by a large margin on the defined framework. For the molecular domain, we further qualitatively show that GDCE-I attains interpretable in-distribution solutions.

Instance-level explanations aim to reveal the rationale behind a model's decisions for a specific graph. Previous methods explain graph neural networks (GNNs) by selecting important edges to induce subgraphs, where edge importance is assessed by perturbing each edge and observing changes in the model predictions. However, they often neglect the synergistic effects among edges, which are crucial for accurately characterizing edge importance. To address this issue, we propose SeeExplainer, a parameter-free explainer to interpret GNNs. Specifically, we first introduce a granular-ball graph refinement mechanism that decomposes a graph into several disjoint granular-balls with no fixed size, and utilize them as nodes to construct a structural graph. This process can better capture the synergistic effects among edges. Then, we perturb nodes and edges in the structural graph to generate explanatory subgraphs based on their respective contributions. Experiments on several graph classification datasets of different networks show that SeeExplainer outperforms state-of-the-art baselines.

Explainable Artificial Intelligence aims to make black-box models more trustworthy by presenting, in a human-understandable manner, the elements that lead to the model's output. This involves both (i) identifying components and connections with genuine causal influence on outputs and (ii) translating such structures into an interpretable representation. For the former, we introduce CIExplainer, a novel perturbation-based method grounded in causal inference for explaining Graph Neural Networks (GNNs). CIExplainer identifies the subgraph with the highest causal effects on GNN predictions using the Potential Outcome Framework. We evaluate and compare CIExplainer on various GNN architectures (GCN, GraphSAGE, GAT, GIN) and datasets. To bridge subgraph explanations with human interpretability, we further propose G2TeXplainer, a method that transforms causal subgraphs into natural language explanations that capture both feature-level and relational information.