Notably, most real-world homophilic and heterophilic graphs are comprised of a mixture of nodes in both homophilic and heterophilic structural patterns, exhibiting a structural disparity.

Based on this analysis, our second contribution is the discovering of a type of unfairness that arises from theoretically predictable accuracy disparity across some subgroups of test nodes.

Inference queries have been routinely issued to graph machine learning models such as graph neural networks (GNNs) for various network analytical tasks. Nevertheless, GNN outputs are often hard to interpret comprehensively. Existing methods typically conform to individual pre-defined explainability measures (such as fidelity), which often leads to biased, ``one-side'' interpretations. This paper introduces skyline explanation, a new paradigm that interprets GNN outputs by simultaneously optimizing multiple explainability measures of users' interests. (1) We propose skyline explanations as a Pareto set of explanatory subgraphs that dominate others over multiple explanatory measures. We formulate skyline explanation as a multi-criteria optimization problem, and establish its hardness results. (2) We design efficient algorithms with an onion-peeling approach, which strategically prioritizes nodes and removes unpromising edges to incrementally assemble skyline explanations. (3) We also develop an algorithm to diversify the skyline explanations to enrich the comprehensive interpretation. (4) We introduce efficient parallel algorithms with load-balancing strategies to scale skyline explanation for large-scale GNN-based inference. Using real-world and synthetic graphs, we experimentally verify our algorithms' effectiveness and scalability.

Graph Neural Networks (GNNs) have demonstrated remarkable effectiveness on graph-based tasks. However, their predictive confidence is often miscalibrated, typically exhibiting under-confidence, which harms the reliability of their decisions. Existing calibration methods for GNNs normally introduce additional calibration components, which fail to capture the intrinsic relationship between the model and the prediction confidence, resulting in limited theoretical guarantees and increased computational overhead. To address this issue, we propose a simple yet efficient graph calibration method. We establish a unified theoretical framework revealing that model confidence is jointly governed by class-centroid-level and node-level calibration at the final layer. Based on this insight, we theoretically show that reducing the weight decay of the final-layer parameters alleviates GNN under-confidence by acting on the class-centroid level, while node-level calibration acts as a finer-grained complement to class-centroid level calibration, which encourages each test node to be closer to its predicted class centroid at the final-layer representations. Extensive experiments validate the superiority of our method.

Counterfactual learning is emerging as an important paradigm, rooted in causality, which promises to alleviate common issues of graph neural networks (GNNs), such as fairness and interpretability. However, as in many real-world application domains where conducting randomized controlled trials is impractical, one has to rely on available observational (factual) data to detect counterfactuals. In this paper, we introduce and tackle the problem of searching for counterfactual evidences for the GNN-based node classification task. A counterfactual evidence is a pair of nodes such that, regardless they exhibit great similarity both in the features and in their neighborhood subgraph structures, they are classified differently by the GNN. We develop effective and efficient search algorithms and a novel indexing solution that leverages both node features and structural information to identify counterfactual evidences, and generalizes beyond any specific GNN. Through various downstream applications, we demonstrate the potential of counterfactual evidences to enhance fairness and accuracy of GNNs.

Decision trees are a fundamental tool in machine learning for representing, classifying, and generalizing data. It is desirable to construct ``small'' decision trees, by minimizing either the \textit{size} ($s$) or the \textit{depth} $(d)$ of the \textit{decision tree} (\textsc{DT}). Recently, the parameterized complexity of \textsc{Decision Tree Learning} has attracted a lot of attention. We consider a generalization of \textsc{Decision Tree Learning} where given a \textit{classification instance} $E$ and an integer $t$, the task is to find a ``small'' \textsc{DT} that disagrees with $E$ in at most $t$ examples. We consider two problems: \textsc{DTSO} and \textsc{DTDO}, where the goal is to construct a \textsc{DT} minimizing $s$ and $d$, respectively. We first establish that both \textsc{DTSO} and \textsc{DTDO} are W[1]-hard when parameterized by $s+δ_{max}$ and $d+δ_{max}$, respectively, where $δ_{max}$ is the maximum number of features in which two differently labeled examples can differ. We complement this result by showing that these problems become \textsc{FPT} if we include the parameter $t$. We also consider the kernelization complexity of these problems and establish several positive and negative results for both \textsc{DTSO} and \textsc{DTDO}.

Graph unlearning aims to remove a subset of graph entities (i.e. nodes and edges) from a graph neural network (GNN) trained on the graph. Unlike machine unlearning for models trained on Euclidean-structured data, effectively unlearning a model trained on non-Euclidean-structured data, such as graphs, is challenging because graph entities exhibit mutual dependencies. Existing works utilize graph partitioning, influence function, or additional layers to achieve graph unlearning. However, none of them can achieve high scalability and effectiveness without additional constraints. In this paper, we achieve more effective graph unlearning by utilizing the embedding space. The primary training objective of a GNN is to generate proper embeddings for each node that encapsulates both structural information and node feature representations. Thus, directly optimizing the embedding space can effectively remove the target nodes' information from the model. Based on this intuition, we propose node-level contrastive unlearning (Node-CUL). It removes the influence of the target nodes (unlearning nodes) by contrasting the embeddings of remaining nodes and neighbors of unlearning nodes. Through iterative updates, the embeddings of unlearning nodes gradually become similar to those of unseen nodes, effectively removing the learned information without directly incorporating unseen data. In addition, we introduce a neighborhood reconstruction method that optimizes the embeddings of the neighbors in order to remove influence of unlearning nodes to maintain the utility of the GNN model. Experiments on various graph data and models show that our Node-CUL achieves the best unlearn efficacy and enhanced model utility with requiring comparable computing resources with existing frameworks.

Abstract--This paper introduces a new class of explanation structures, called robust counterfactual witnesses (RCWs), to provide robust, both counterfactual and factual explanations for graph neural networks. Given a graph neural network M, a robust counterfactual witness refers to the fraction of a graph G that are counterfactual and factual explanation of the results of M over G, but also remains so for any "disturbed" G by flipping up to k of its node pairs. We establish the hardness results, from tractable results to co-NP-hardness, for verifying and generating robust counterfactual witnesses. We study such structures for GNN-based node classification, and present efficient algorithms to verify and generate RCWs. We also provide a parallel algorithm to verify and generate RCWs for large graphs with scalability guarantees. We experimentally verify our explanation generation process for benchmark datasets, and showcase their applications. Graph neural networks (GNNs) have exhibited promising performances in graph analytical tasks such as classification.