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Graph learning is often a necessary step in processing or representing structured data, when the underlying graph is not given explicitly. Graph learning is generally performed centrally with a full knowledge of the graph signals, namely…

Federated Graph Learning (FGL) aims to collaboratively and privately optimize graph models on divergent data for different tasks. A critical challenge in FGL is to enable effective yet efficient federated optimization against multifaceted…

Molecular dynamics (MD) simulations enable the study of the motion of small and large (bio)molecules and the estimation of their conformational ensembles. The description of the environment (solvent) has thereby a large impact. Implicit…

Most research in reading comprehension has focused on answering questions based on individual documents or even single paragraphs. We introduce a neural model which integrates and reasons relying on information spread within documents and…

Graph neural networks (GNNs) have emerged as a promising direction. Training large-scale graphs that relies on distributed computing power poses new challenges. Existing distributed GNN systems leverage data parallelism by partitioning the…

Graph Neural Networks (GNNs) and their message passing framework that leverages both structural and feature information, have become a standard method for solving graph-based machine learning problems. However, these approaches still…

Implicit Graph Neural Networks (GNNs) have achieved significant success in addressing graph learning problems recently. However, poorly designed implicit GNN layers may have limited adaptability to learn graph metrics, experience…

Graph Neural Network (GNN) research is rapidly growing thanks to the capacity of GNNs in learning distributed representations from graph-structured data. However, centralizing a massive amount of real-world graph data for GNN training is…

Machine learning on graphs, especially using graph neural networks (GNNs), has seen a surge in interest due to the wide availability of graph data across a broad spectrum of disciplines, from life to social and engineering sciences. Despite…

Graph neural networks (GNNs), as the de-facto model class for representation learning on graphs, are built upon the multi-layer perceptrons (MLP) architecture with additional message passing layers to allow features to flow across nodes.…

Graph Convolutional Network (GCN) has experienced great success in graph analysis tasks. It works by smoothing the node features across the graph. The current GCN models overwhelmingly assume that the node feature information is complete.…

Deep Neural Networks have shown tremendous success in the area of object recognition, image classification and natural language processing. However, designing optimal Neural Network architectures that can learn and output arbitrary graphs…

In the last decade or so, we have witnessed deep learning reinvigorating the machine learning field. It has solved many problems in the domains of computer vision, speech recognition, natural language processing, and various other tasks…

Learning community structures in graphs has broad applications across scientific domains. While graph neural networks (GNNs) have been successful in encoding graph structures, existing GNN-based methods for community detection are limited…

Graph Neural Networks (GNNs) have demonstrated remarkable efficacy in handling graph-structured data; however, they exhibit failures after deployment, which can cause severe consequences. Hence, conducting thorough testing before deployment…

Graph Neural Networks (GNNs) achieve strong performance on node classification tasks but remain difficult to interpret, particularly with respect to which input features drive their predictions. Existing global GNN explainers operate at the…

Graph Neural Networks (GNNs) have achieved outstanding performance across a wide range of graph-related tasks. However, their "black-box" nature poses significant challenges to their explainability, and existing methods often fail to…

In recent years, Graph Neural Networks (GNNs) have been utilized for various applications ranging from drug discovery to network design and social networks. In many applications, it is impossible to observe some properties of the graph…

Graph Neural Networks (GNNs) have proven to be effective in processing and learning from graph-structured data. However, previous works mainly focused on understanding single graph inputs while many real-world applications require pair-wise…

Graph Neural Networks (GNNs) have been shown to be effective models for different predictive tasks on graph-structured data. Recent work on their expressive power has focused on isomorphism tasks and countable feature spaces. We extend this…