Global Graph Counterfactual Explanation: A Subgraph Mapping Approach

Graph Neural Networks (GNNs) have been widely deployed in various real-world applications. However, most GNNs are black-box models that lack explanations. One strategy to explain GNNs is through counterfactual explanation, which aims to find minimum perturbations on input graphs that change the GNN predictions. Existing works on GNN counterfactual explanations primarily concentrate on the local-level perspective (i.e., generating counterfactuals for each individual graph), which suffers from information overload and lacks insights into the broader cross-graph relationships. To address such issues, we propose GlobalGCE, a novel global-level graph counterfactual explanation method. GlobalGCE aims to identify a collection of subgraph mapping rules as counterfactual explanations for the target GNN. According to these rules, substituting certain significant subgraphs with their counterfactual subgraphs will change the GNN prediction to the desired class for most graphs (i.e., maximum coverage). Methodologically, we design a significant subgraph generator and a counterfactual subgraph autoencoder in our GlobalGCE, where the subgraphs and the rules can be effectively generated. Extensive experiments demonstrate the superiority of our GlobalGCE compared to existing baselines. Our code can be found at https://anonymous.4open.science/r/GlobalGCE-92E8.

Quantifying Prediction Consistency Under Model Multiplicity in Tabular LLMs

Fine-tuning large language models (LLMs) on limited tabular data for classification tasks can lead to \textit{fine-tuning multiplicity}, where equally well-performing models make conflicting predictions on the same inputs due to variations in the training process (i.e., seed, random weight initialization, retraining on additional or deleted samples). This raises critical concerns about the robustness and reliability of Tabular LLMs, particularly when deployed for high-stakes decision-making, such as finance, hiring, education, healthcare, etc. This work formalizes the challenge of fine-tuning multiplicity in Tabular LLMs and proposes a novel metric to quantify the robustness of individual predictions without expensive model retraining. Our metric quantifies a prediction's stability by analyzing (sampling) the model's local behavior around the input in the embedding space. Interestingly, we show that sampling in the local neighborhood can be leveraged to provide probabilistic robustness guarantees against a broad class of fine-tuned models. By leveraging Bernstein's Inequality, we show that predictions with sufficiently high robustness (as defined by our measure) will remain consistent with high probability. We also provide empirical evaluation on real-world datasets to support our theoretical results. Our work highlights the importance of addressing fine-tuning instabilities to enable trustworthy deployment of LLMs in high-stakes and safety-critical applications.

Cross-Domain Graph Data Scaling: A Showcase with Diffusion Models

Models for natural language and images benefit from data scaling behavior: the more data fed into the model, the better they perform. This 'better with more' phenomenon enables the effectiveness of large-scale pre-training on vast amounts of data. However, current graph pre-training methods struggle to scale up data due to heterogeneity across graphs. To achieve effective data scaling, we aim to develop a general model that is able to capture diverse data patterns of graphs and can be utilized to adaptively help the downstream tasks. To this end, we propose UniAug, a universal graph structure augmentor built on a diffusion model. We first pre-train a discrete diffusion model on thousands of graphs across domains to learn the graph structural patterns. In the downstream phase, we provide adaptive enhancement by conducting graph structure augmentation with the help of the pre-trained diffusion model via guided generation. By leveraging the pre-trained diffusion model for structure augmentation, we consistently achieve performance improvements across various downstream tasks in a plug-and-play manner. To the best of our knowledge, this study represents the first demonstration of a data-scaling graph structure augmentor on graphs across domains.

Progressive Inference: Explaining Decoder-Only Sequence Classification Models Using Intermediate Predictions

This paper proposes Progressive Inference - a framework to compute input attributions to explain the predictions of decoder-only sequence classification models. Our work is based on the insight that the classification head of a decoder-only Transformer model can be used to make intermediate predictions by evaluating them at different points in the input sequence. Due to the causal attention mechanism, these intermediate predictions only depend on the tokens seen before the inference point, allowing us to obtain the model's prediction on a masked input sub-sequence, with negligible computational overheads. We develop two methods to provide sub-sequence level attributions using this insight. First, we propose Single Pass-Progressive Inference (SP-PI), which computes attributions by taking the difference between consecutive intermediate predictions. Second, we exploit a connection with Kernel SHAP to develop Multi Pass-Progressive Inference (MP-PI). MP-PI uses intermediate predictions from multiple masked versions of the input to compute higher quality attributions. Our studies on a diverse set of models trained on text classification tasks show that SP-PI and MP-PI provide significantly better attributions compared to prior work.

Counterfactual Metarules for Local and Global Recourse

We introduce T-CREx, a novel model-agnostic method for local and global counterfactual explanation (CE), which summarises recourse options for both individuals and groups in the form of human-readable rules. It leverages tree-based surrogate models to learn the counterfactual rules, alongside 'metarules' denoting their regions of optimality, providing both a global analysis of model behaviour and diverse recourse options for users. Experiments indicate that T-CREx achieves superior aggregate performance over existing rule-based baselines on a range of CE desiderata, while being orders of magnitude faster to run.

On the Connection between Game-Theoretic Feature Attributions and Counterfactual Explanations

Explainable Artificial Intelligence (XAI) has received widespread interest in recent years, and two of the most popular types of explanations are feature attributions, and counterfactual explanations. These classes of approaches have been largely studied independently and the few attempts at reconciling them have been primarily empirical. This work establishes a clear theoretical connection between game-theoretic feature attributions, focusing on but not limited to SHAP, and counterfactuals explanations. After motivating operative changes to Shapley values based feature attributions and counterfactual explanations, we prove that, under conditions, they are in fact equivalent. We then extend the equivalency result to game-theoretic solution concepts beyond Shapley values. Moreover, through the analysis of the conditions of such equivalence, we shed light on the limitations of naively using counterfactual explanations to provide feature importances. Experiments on three datasets quantitatively show the difference in explanations at every stage of the connection between the two approaches and corroborate the theoretical findings.

GLOBE-CE: A Translation-Based Approach for Global Counterfactual Explanations

Counterfactual explanations have been widely studied in explainability, with a range of application dependent methods prominent in fairness, recourse and model understanding. The major shortcoming associated with these methods, however, is their inability to provide explanations beyond the local or instance-level. While many works touch upon the notion of a global explanation, typically suggesting to aggregate masses of local explanations in the hope of ascertaining global properties, few provide frameworks that are both reliable and computationally tractable. Meanwhile, practitioners are requesting more efficient and interactive explainability tools. We take this opportunity to propose Global & Efficient Counterfactual Explanations (GLOBE-CE), a flexible framework that tackles the reliability and scalability issues associated with current state-of-the-art, particularly on higher dimensional datasets and in the presence of continuous features. Furthermore, we provide a unique mathematical analysis of categorical feature translations, utilising it in our method. Experimental evaluation with publicly available datasets and user studies demonstrate that GLOBE-CE performs significantly better than the current state-of-the-art across multiple metrics (e.g., speed, reliability).

Robust Counterfactual Explanations for Neural Networks With Probabilistic Guarantees

There is an emerging interest in generating robust counterfactual explanations that would remain valid if the model is updated or changed even slightly. Towards finding robust counterfactuals, existing literature often assumes that the original model $m$ and the new model $M$ are bounded in the parameter space, i.e., $\|\text{Params}(M){-}\text{Params}(m)\|{<}\Delta$. However, models can often change significantly in the parameter space with little to no change in their predictions or accuracy on the given dataset. In this work, we introduce a mathematical abstraction termed \emph{naturally-occurring} model change, which allows for arbitrary changes in the parameter space such that the change in predictions on points that lie on the data manifold is limited. Next, we propose a measure -- that we call \emph{Stability} -- to quantify the robustness of counterfactuals to potential model changes for differentiable models, e.g., neural networks. Our main contribution is to show that counterfactuals with sufficiently high value of \emph{Stability} as defined by our measure will remain valid after potential ``naturally-occurring'' model changes with high probability (leveraging concentration bounds for Lipschitz function of independent Gaussians). Since our quantification depends on the local Lipschitz constant around a data point which is not always available, we also examine practical relaxations of our proposed measure and demonstrate experimentally how they can be incorporated to find robust counterfactuals for neural networks that are close, realistic, and remain valid after potential model changes.

Symbolic Metamodels for Interpreting Black-boxes Using Primitive Functions

One approach for interpreting black-box machine learning models is to find a global approximation of the model using simple interpretable functions, which is called a metamodel (a model of the model). Approximating the black-box with a metamodel can be used to 1) estimate instance-wise feature importance; 2) understand the functional form of the model; 3) analyze feature interactions. In this work, we propose a new method for finding interpretable metamodels. Our approach utilizes Kolmogorov superposition theorem, which expresses multivariate functions as a composition of univariate functions (our primitive parameterized functions). This composition can be represented in the form of a tree. Inspired by symbolic regression, we use a modified form of genetic programming to search over different tree configurations. Gradient descent (GD) is used to optimize the parameters of a given configuration. Our method is a novel memetic algorithm that uses GD not only for training numerical constants but also for the training of building blocks. Using several experiments, we show that our method outperforms recent metamodeling approaches suggested for interpreting black-boxes.

CLEAR: Generative Counterfactual Explanations on Graphs

Counterfactual explanations promote explainability in machine learning models by answering the question "how should an input instance be perturbed 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 work, we study the problem of counterfactual explanation generation on graphs. A few studies have explored 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; and 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 underlying causal model. Extensive experiments on both synthetic and real-world graphs validate the superiority of CLEAR over the state-of-the-art methods in different aspects.