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Graph neural networks excel at graph representation learning but struggle with heterophilous data and long-range dependencies. And graph transformers address these issues through self-attention, yet face scalability and noise challenges on…
There has been tremendous success in the field of graph neural networks (GNNs) as a result of the development of the message-passing (MP) layer, which updates the representation of a node by combining it with its neighbors to address…
In recent years, graph neural networks (GNNs) have emerged as a promising tool for solving machine learning problems on graphs. Most GNNs are members of the family of message passing neural networks (MPNNs). There is a close connection…
While graph neural networks (GNNs) have shown remarkable performance across diverse graph-related tasks, their high-dimensional hidden representations render them black boxes. In this work, we propose Graph Lingual Network (GLN), a GNN…
Subgraph isomorphism counting is an important problem on graphs, as many graph-based tasks exploit recurring subgraph patterns. Classical methods usually boil down to a backtracking framework that needs to navigate a huge search space with…
Recent research on graph neural network (GNN) models successfully applied GNNs to classical graph algorithms and combinatorial optimisation problems. This has numerous benefits, such as allowing applications of algorithms when preconditions…
Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…
Graph neural networks (GNNs) are one of the most popular approaches to using deep learning on graph-structured data, and they have shown state-of-the-art performances on a variety of tasks. However, according to a recent study, a careful…
Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…
Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds…
Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…
The inductive bias of a graph neural network (GNN) is largely encoded in its specified graph. Latent graph inference relies on latent geometric representations to dynamically rewire or infer a GNN's graph to maximize the GNN's predictive…
Graph Neural Networks (GNNs) are an effective framework for representation learning of graphs. GNNs follow a neighborhood aggregation scheme, where the representation vector of a node is computed by recursively aggregating and transforming…
Many real-world phenomena can be modeled as a graph, making them extremely valuable due to their ubiquitous presence. GNNs excel at capturing those relationships and patterns within these graphs, enabling effective learning and prediction…
Recently, the Weisfeiler-Lehman (WL) graph isomorphism test was used to measure the expressiveness of graph neural networks (GNNs), showing that the neighborhood aggregation GNNs were at most as powerful as 1-WL test in distinguishing graph…
Graph Neural Networks (GNNs) have emerged as prominent models for representation learning on graph structured data. GNNs follow an approach of message passing analogous to 1-dimensional Weisfeiler Lehman (1-WL) test for graph isomorphism…
Graph neural networks (GNNs) on text--attributed graphs (TAGs) typically encode node texts using pretrained language models (PLMs) and propagate these embeddings through linear neighborhood aggregation. However, the representation spaces of…
Expressivity and generalization are two critical aspects of graph neural networks (GNNs). While significant progress has been made in studying the expressivity of GNNs, much less is known about their generalization capabilities,…
While Graph Neural Networks (GNNs) are powerful models for learning representations on graphs, most state-of-the-art models do not have significant accuracy gain beyond two to three layers. Deep GNNs fundamentally need to address: 1).…
Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such…