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Graph neural networks (GNNs) have emerged as powerful models for learning representations of graph data showing state of the art results in various tasks. Nevertheless, the superiority of these methods is usually supported by either…

Graph Neural Networks (GNNs) are almost universally built on a single primitive: the neighborhood. Regardless of architectural variations, message passing ultimately aggregates over neighborhoods, which intrinsically limits expressivity and…

Several generative models with elaborate training and sampling procedures have been proposed to accelerate structure-based drug design (SBDD); however, their empirical performance turns out to be suboptimal. We seek to better understand…

Graph transformers (GTs) have emerged as a promising architecture that is theoretically more expressive than message-passing graph neural networks (GNNs). However, typical GT models have at least quadratic complexity and thus cannot scale…

Graph Neural Networks (GNNs) have achieved significant success in addressing node classification tasks. However, the effectiveness of traditional GNNs degrades on heterophilic graphs, where connected nodes often belong to different labels…

The expressive power of message passing neural networks (MPNNs) is known to match the expressive power of the 1-dimensional Weisfeiler-Leman graph (1-WL) isomorphism test. To boost the expressive power of MPNNs, a number of graph neural…

Representational limits of message-passing graph neural networks (MP-GNNs), e.g., in terms of the Weisfeiler-Leman (WL) test for isomorphism, are well understood. Augmenting these graph models with topological features via persistent…

Graph Neural Networks (GNNs) have achieved remarkable success in various graph-based learning tasks. While their performance is often attributed to the powerful neighborhood aggregation mechanism, recent studies suggest that other…

Homophily principle, \ie{} nodes with the same labels or similar attributes are more likely to be connected, has been commonly believed to be the main reason for the superiority of Graph Neural Networks (GNNs) over traditional Neural…

Message-passing Graph Neural Networks (GNNs) are often criticized for their limited expressiveness, issues like over-smoothing and over-squashing, and challenges in capturing long-range dependencies. Conversely, Graph Transformers (GTs) are…

Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy.…

Graph neural networks (GNNs) have become powerful tools for processing graph-based information in various domains. A desirable property of GNNs is transferability, where a trained network can swap in information from a different graph…

Despite a surge in interest in GNN development, homogeneity in benchmarking datasets still presents a fundamental issue to GNN research. GraphWorld is a recent solution which uses the Stochastic Block Model (SBM) to generate diverse…

From the perspective of expressive power, this work compares multi-layer Graph Neural Networks (GNNs) with a simplified alternative that we call Graph-Augmented Multi-Layer Perceptrons (GA-MLPs), which first augments node features with…

As a powerful framework for graph representation learning, Graph Neural Networks (GNNs) have garnered significant attention in recent years. However, to the best of our knowledge, there has been no formal analysis of the logical…

As Graph Neural Networks (GNNs) become more pervasive, it becomes paramount to build reliable tools for explaining their predictions. A core desideratum is that explanations are \textit{faithful}, \ie that they portray an accurate picture…

Graph classification benchmarks, vital for assessing and developing graph neural networks (GNNs), have recently been scrutinized, as simple methods like MLPs have demonstrated comparable performance. This leads to an important question: Do…

Graph neural networks (GNNs) are able to achieve promising performance on multiple graph downstream tasks such as node classification and link prediction. Comparatively lesser work has been done to design GNNs which can operate directly for…

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and…

Graph Neural Networks (GNNs) have become the de-facto standard tool for modeling relational data. However, while many real-world graphs are directed, the majority of today's GNN models discard this information altogether by simply making…