Related papers: How Graph Neural Network Interatomic Potentials Ex…

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

Graph neural networks (GNNs), and especially message-passing neural networks, excel in various domains such as physics, drug discovery, and molecular modeling. The expressivity of GNNs with respect to their ability to discriminate…

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of…

We propose Scalable Message Passing Neural Networks (SMPNNs) and demonstrate that, by integrating standard convolutional message passing into a Pre-Layer Normalization Transformer-style block instead of attention, we can produce…

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is…

End-to-end training with global optimization have popularized graph neural networks (GNNs) for node classification, yet inadvertently introduced vulnerabilities to adversarial edge-perturbing attacks. Adversaries can exploit the inherent…

In recent years, there has been growing interest in understanding neural architectures' ability to learn to execute discrete algorithms, a line of work often referred to as neural algorithmic reasoning. The goal is to integrate algorithmic…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Graph neural networks (GNNs) have been widely used to predict properties and heuristics of mixed-integer linear programs (MILPs) and hence accelerate MILP solvers. This paper investigates the capacity of GNNs to represent strong branching…

Graph Neural Networks (GNNs) have been widely applied to various fields for learning over graph-structured data. They have shown significant improvements over traditional heuristic methods in various tasks such as node classification and…

Improving the accuracy and robustness of deep neural nets (DNNs) and adapting them to small training data are primary tasks in deep learning research. In this paper, we replace the output activation function of DNNs, typically the…

In this paper, we investigate the extrapolation capabilities of implicit deep learning models in handling unobserved data, where traditional deep neural networks may falter. Implicit models, distinguished by their adaptability in layer…

Understanding the dynamic processes of the glassy system continues to be challenging. Recent advances have shown the power of graph neural networks (GNNs) for determining the correlation between structure and dynamics in the glassy system.…

Graph neural networks (GNNs) are effective machine learning models for various graph learning problems. Despite their empirical successes, the theoretical limitations of GNNs have been revealed recently. Consequently, many GNN models have…

Graph Neural Networks (GNNs), especially message-passing neural networks (MPNNs), have emerged as powerful architectures for learning on graphs in diverse applications. However, MPNNs face challenges when modeling non-local interactions in…

Many practical graph problems, such as knowledge graph construction and drug-drug interaction prediction, require to handle multi-relational graphs. However, handling real-world multi-relational graphs with Graph Neural Networks (GNNs) is…

We target open-world feature extrapolation problem where the feature space of input data goes through expansion and a model trained on partially observed features needs to handle new features in test data without further retraining. The…

Graph neural networks (GNNs) can effectively model structural information of graphs, making them widely used in knowledge graph (KG) reasoning. However, existing studies on the expressive power of GNNs mainly focuses on simple…

Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for…

Learning node embeddings that capture a node's position within the broader graph structure is crucial for many prediction tasks on graphs. However, existing Graph Neural Network (GNN) architectures have limited power in capturing the…