Related papers: Scaling Graph Neural Networks to Large Proteins

New technology for energy storage is necessary for the large-scale adoption of renewable energy sources like wind and solar. The ability to discover suitable catalysts is crucial for making energy storage more cost-effective and scalable.…

In this paper, we explore a novel model reusing task tailored for graph neural networks (GNNs), termed as "deep graph reprogramming". We strive to reprogram a pre-trained GNN, without amending raw node features nor model parameters, to…

Graph Neural Networks (GNNs) have emerged as a powerful tool for learning from graph-structured data. However, even state-of-the-art architectures have limitations on what structures they can distinguish, imposing theoretical limits on what…

Graph Neural Networks (GNNs) have recently emerged as a robust framework for graph-structured data. They have been applied to many problems such as knowledge graph analysis, social networks recommendation, and even Covid19 detection and…

Graph neural networks are a quickly emerging field for non-Euclidean data that leverage the inherent graphical structure to predict node, edge, and global-level properties of a system. Protein properties can not easily be understood as a…

Graph neural networks (GNNs) have demonstrated remarkable success in graph representation learning, and various sampling approaches have been proposed to scale GNNs to applications with large-scale graphs. A class of promising GNN training…

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…

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…

This study explores the potential of graph neural networks (GNNs) to enhance semantic segmentation across diverse image modalities. We evaluate the effectiveness of a novel GNN-based U-Net architecture on three distinct datasets: PascalVOC,…

Force fields for molecular dynamics are usually developed manually, limiting their transferability and making systematic exploration of functional forms challenging. We developed a graph neural network that assigns all force field…

Physics-based deep learning frameworks have shown to be effective in accurately modeling the dynamics of complex physical systems with generalization capability across problem inputs. However, time-independent problems pose the challenge of…

Graph Neural Networks (GNNs) have demonstrated impressive performance across diverse graph-based tasks by leveraging message passing to capture complex node relationships. However, on large-scale real-world graphs, GNNs face two major…

Graph neural networks (GNN) have achieved state-of-the-art performance on various industrial tasks. However, the poor efficiency of GNN inference and frequent Out-Of-Memory (OOM) problem limit the successful application of GNN on edge…

Graph Neural Networks (GNNs) are powerful tools for learning from graph-structured data, but their scalability is increasingly strained by the size of real-world graphs in domains like recommender systems, fraud detection, and molecular…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Graphs can model complicated interactions between entities, which naturally emerge in many important applications. These applications can often be cast into standard graph learning tasks, in which a crucial step is to learn low-dimensional…

Computing the Banzhaf value in network flow games is fundamental for quantifying agent influence in multi-agent systems, with applications ranging from cybersecurity to infrastructure planning. However, exact computation is intractable for…

Graph Neural Networks (GNNs) have emerged as potent models for graph learning. Distributing the training process across multiple computing nodes is the most promising solution to address the challenges of ever-growing real-world graphs.…

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

The successful integration of machine learning models into decision support tools for grid operation hinges on effectively capturing the topological changes in daily operations. Frequent grid reconfigurations and N-k security analyses have…