Text-attributed graphs (TAGs), which combine structural and textual node information, are ubiquitous across many domains. Recent work integrates Large Language Models (LLMs) with Graph Neural Networks (GNNs) to jointly model semantics and structure, resulting in more general and expressive models that achieve state-of-the-art performance on TAG benchmarks. However, this integration introduces dual vulnerabilities: GNNs are sensitive to structural perturbations, while LLM-derived features are vulnerable to prompt injection and adversarial phrasing. While existing adversarial attacks largely perturb structure or text independently, we find that uni-modal attacks cause only modest degradation in LLM-enhanced GNNs. Moreover, many existing attacks assume unrealistic capabilities, such as white-box access or direct modification of graph data. To address these gaps, we propose GraphTextack, the first black-box, multi-modal node injection attack for LLM-enhanced GNNs. GraphTextack injects nodes with carefully crafted structure and semantics to degrade model performance, operating under a realistic threat model without relying on model internals or surrogate models. To navigate the combinatorial, non-differentiable search space of connectivity and feature assignments, GraphTextack introduces a novel evolutionary optimization framework with a multi-objective fitness function that balances local prediction disruption and global graph influence. Extensive experiments on five datasets and two state-of-the-art LLM-enhanced GNN models show that GraphTextack significantly outperforms 12 strong baselines.

Large Generative Models (LGMs) such as GPT, Stable Diffusion, Sora, and Suno are trained on a huge amount of texts, images, videos, and audio that are extremely diverse from numerous domains. This large-scale training paradigm on diverse well-curated data enhances the creativity and diversity of the generated content. However, all previous graph-generative models (e.g., GraphRNN, MDVAE, MoFlow, GDSS, and DiGress) have been trained only on one dataset each time, which cannot replicate the revolutionary success achieved by LGMs in other fields. To remedy this crucial gap, we propose a large-scale training paradigm that uses a large corpus of graphs (over 5000 graphs) from 13 domains, leading to the development of large graph generative models (LGGMs). We empirically demonstrate that the pre-trained LGGMs have superior zero-shot generative capability to existing graph generative models. Furthermore, our pre-trained LGGMs can be easily fine-tuned with graphs from target domains and demonstrate even better performance than those directly trained from scratch, behaving as a solid starting point for real-world customization. Inspired by Stable Diffusion, we further equip LGGMs with the Text-to-Graph generation capability, such as providing the description of the network name and domain (i.e., "The power-1138-bus graph represents a network of buses in a power distribution system.") and network statistics (i.e., "The graph has a low average degree, suitable for modeling social media interactions."). This Text-to-Graph capability integrates the extensive world knowledge in the underlying language model, offering users fine-grained control of the generated graphs. We release the code, the model checkpoint, and the datasets at https://github.com/KINDLab-Fly/LGGM.

Accurate confidence estimates are crucial for safe graph neural network (GNN) deployment, yet link prediction (LP) calibration is understudied. We provide novel insights into LP calibration by highlighting the importance of meaningful node-level uncertainties. In response, we propose E-ΔUQ, an architecture-agnostic framework leveraging stochastic centering to incorporate epistemic uncertainty into GNNs. Our work provides principles and three E-ΔUQ variants to improve trust in LP models, while introducing minimal overhead. Key results demonstrate properly handling node-level uncertainty improves edge calibration. We evaluate E-ΔUQ variants on citation networks and find that intermediate stochastic layers outperform alternatives by producing better node uncertainties. E-ΔUQ reduces calibration error by 15-50% and maintains comparable prediction fidelity.

Graph neural networks (GNNs) have achieved remarkable success across a wide range of applications, such as recommendation, drug discovery, and question answering. Behind the success of GNNs lies the backpropagation (BP) algorithm, which is the de facto standard for training deep neural networks (NNs). However, despite its effectiveness, BP imposes several constraints, which are not only biologically implausible, but also limit the scalability, parallelism, and flexibility in learning NNs. Examples of such constraints include storage of neural activities computed in the forward pass for use in the subsequent backward pass, and the dependence of parameter updates on non-local signals. To address these limitations, the forward-forward algorithm (FF) was recently proposed as an alternative to BP in the image classification domain, which trains NNs by performing two forward passes over positive and negative data. Inspired by this advance, we propose ForwardGNN in this work, a new forward learning procedure for GNNs, which avoids the constraints imposed by BP via an effective layer-wise local forward training. ForwardGNN extends the original FF to deal with graph data and GNNs, and makes it possible to operate without generating negative inputs (hence no longer forward-forward). Further, ForwardGNN enables each layer to learn from both the bottom-up and top-down signals without relying on the backpropagation of errors. Extensive experiments on real-world datasets show the effectiveness and generality of the proposed forward graph learning framework. We release our code at https://github.com/facebookresearch/forwardgnn.

While graph neural networks (GNNs) are widely used for node and graph representation learning tasks, the reliability of GNN uncertainty estimates under distribution shifts remains relatively under-explored. Indeed, while post-hoc calibration strategies can be used to improve in-distribution calibration, they need not also improve calibration under distribution shift. However, techniques which produce GNNs with better intrinsic uncertainty estimates are particularly valuable, as they can always be combined with post-hoc strategies later. Therefore, in this work, we propose G-$\Delta$UQ, a novel training framework designed to improve intrinsic GNN uncertainty estimates. Our framework adapts the principle of stochastic data centering to graph data through novel graph anchoring strategies, and is able to support partially stochastic GNNs. While, the prevalent wisdom is that fully stochastic networks are necessary to obtain reliable estimates, we find that the functional diversity induced by our anchoring strategies when sampling hypotheses renders this unnecessary and allows us to support G-$\Delta$UQ on pretrained models. Indeed, through extensive evaluation under covariate, concept and graph size shifts, we show that G-$\Delta$UQ leads to better calibrated GNNs for node and graph classification. Further, it also improves performance on the uncertainty-based tasks of out-of-distribution detection and generalization gap estimation. Overall, our work provides insights into uncertainty estimation for GNNs, and demonstrates the utility of G-$\Delta$UQ in obtaining reliable estimates.

Safe deployment of AI models requires proactive detection of failures to prevent costly errors. To this end, we study the important problem of detecting failures in deep regression models. Existing approaches rely on epistemic uncertainty estimates or inconsistency w.r.t the training data to identify failure. Interestingly, we find that while uncertainties are necessary they are insufficient to accurately characterize failure in practice. Hence, we introduce PAGER (Principled Analysis of Generalization Errors in Regressors), a framework to systematically detect and characterize failures in deep regressors. Built upon the principle of anchored training in deep models, PAGER unifies both epistemic uncertainty and complementary manifold non-conformity scores to accurately organize samples into different risk regimes.

Most real-world networks are noisy and incomplete samples from an unknown target distribution. Refining them by correcting corruptions or inferring unobserved regions typically improves downstream performance. Inspired by the impressive generative capabilities that have been used to correct corruptions in images, and the similarities between "in-painting" and filling in missing nodes and edges conditioned on the observed graph, we propose a novel graph generative framework, SGDM, which is based on subgraph diffusion. Our framework not only improves the scalability and fidelity of graph diffusion models, but also leverages the reverse process to perform novel, conditional generation tasks. In particular, through extensive empirical analysis and a set of novel metrics, we demonstrate that our proposed model effectively supports the following refinement tasks for partially observable networks: (T1) denoising extraneous subgraphs, (T2) expanding existing subgraphs and (T3) performing ``style" transfer by regenerating a particular subgraph to match the characteristics of a different node or subgraph.

Graph Neural Networks (GNNs) have become increasingly important due to their representational power and state-of-the-art predictive performance on many fundamental learning tasks. Despite this success, GNNs suffer from fairness issues that arise as a result of the underlying graph data and the fundamental aggregation mechanism that lies at the heart of the large class of GNN models. In this article, we examine and categorize fairness techniques for improving the fairness of GNNs. We categorize these techniques by whether they focus on improving fairness in the pre-processing, in-processing (during training), or post-processing phases. We discuss how such techniques can be used together whenever appropriate and highlight the advantages and intuition as well. We also introduce an intuitive taxonomy for fairness evaluation metrics, including graph-level fairness, neighborhood-level fairness, embedding-level fairness, and prediction-level fairness metrics. In addition, graph datasets that are useful for benchmarking the fairness of GNN models are summarized succinctly. Finally, we highlight key open problems and challenges that remain to be addressed.

Generalization error predictors (GEPs) aim to predict model performance on unseen distributions by deriving dataset-level error estimates from sample-level scores. However, GEPs often utilize disparate mechanisms (e.g., regressors, thresholding functions, calibration datasets, etc), to derive such error estimates, which can obfuscate the benefits of a particular scoring function. Therefore, in this work, we rigorously study the effectiveness of popular scoring functions (confidence, local manifold smoothness, model agreement), independent of mechanism choice. We find, absent complex mechanisms, that state-of-the-art confidence- and smoothness- based scores fail to outperform simple model-agreement scores when estimating error under distribution shifts and corruptions. Furthermore, on realistic settings where the training data has been compromised (e.g., label noise, measurement noise, under-sampling), we find that model-agreement scores continue to perform well and that ensemble diversity is important for improving its performance. Finally, to better understand the limitations of scoring functions, we demonstrate that simplicity bias, or the propensity of deep neural networks to rely upon simple but brittle features, can adversely affect GEP performance. Overall, our work carefully studies the effectiveness of popular scoring functions in realistic settings and helps to better understand their limitations.

Understanding the training dynamics of deep neural networks (DNNs) is important as it can lead to improved training efficiency and task performance. Recent works have demonstrated that representing the wirings of neurons in feedforward DNNs as graphs is an effective strategy for understanding how architectural choices can affect performance. However, these approaches fail to model training dynamics since a single, static graph cannot capture how DNNs change over the course of training. Thus, in this work, we propose a compact, expressive temporal graph framework that effectively captures the dynamics of many workhorse architectures in computer vision. Specifically, our framework extracts an informative summary of graph properties (e.g., degree, eigenvector centrality) over a sequence of DNN graphs obtained during training. We demonstrate that the proposed framework captures useful dynamics by accurately predicting trained, task performance when using a summary over early training epochs (<5) across four different architectures and two image datasets. Moreover, by using a novel, highly-scalable DNN graph representation, we further demonstrate that the proposed framework captures generalizable dynamics as summaries extracted from smaller-width networks are effective when evaluated on larger widths.

Recent analyses of self-supervised learning (SSL) find the following data-centric properties to be critical for learning good representations: invariance to task-irrelevant semantics, separability of classes in some latent space, and recoverability of labels from augmented samples. However, given their discrete, non-Euclidean nature, graph datasets and graph SSL methods are unlikely to satisfy these properties. This raises the question: how do graph SSL methods, such as contrastive learning (CL), work well? To systematically probe this question, we perform a generalization analysis for CL when using generic graph augmentations (GGAs), with a focus on data-centric properties. Our analysis yields formal insights into the limitations of GGAs and the necessity of task-relevant augmentations. As we empirically show, GGAs do not induce task-relevant invariances on common benchmark datasets, leading to only marginal gains over naive, untrained baselines. Our theory motivates a synthetic data generation process that enables control over task-relevant information and boasts pre-defined optimal augmentations. This flexible benchmark helps us identify yet unrecognized limitations in advanced augmentation techniques (e.g., automated methods). Overall, our work rigorously contextualizes, both empirically and theoretically, the effects of data-centric properties on augmentation strategies and learning paradigms for graph SSL.

Graph classification has a wide range of applications in bioinformatics, social sciences, automated fake news detection, web document classification, and more. In many practical scenarios, including web-scale applications, labels are scarce or hard to obtain. Unsupervised learning is thus a natural paradigm for these settings, but its performance often lags behind that of supervised learning. However, recently contrastive learning (CL) has enabled unsupervised computer vision models to perform comparably to supervised models. Theoretical and empirical works analyzing visual CL frameworks find that leveraging large datasets and task relevant augmentations is essential for CL framework success. Interestingly, graph CL frameworks report high performance while using orders of magnitude smaller data, and employing domain-agnostic graph augmentations (DAGAs) that can corrupt task relevant information.