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Graph neural networks (GNNs) naturally align with sparse operators and unstructured discretizations, making them a promising paradigm for physics-informed machine learning in computational mechanics. Motivated by discrete physics losses and…

Graphs are fundamental data structures for modeling complex interactions in domains such as social networks, molecular structures, and biological systems. Graph-level tasks, which involve predicting properties or labels for entire graphs,…

We address the efficiency issue for the construction of a deep graph neural network (GNN). The approach exploits the idea of representing each input graph as a fixed point of a dynamical system (implemented through a recurrent neural…

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

Recent deep learning models have moved beyond low-dimensional regular grids such as image, video, and speech, to high-dimensional graph-structured data, such as social networks, brain connections, and knowledge graphs. This evolution has…

Graph neural networks (GNNs) have demonstrated a significant success in various graph learning tasks, from graph classification to anomaly detection. There recently has emerged a number of approaches adopting a graph pooling operation…

Graph Neural Networks (GNNs) have led to state-of-the-art performance on a variety of machine learning tasks such as recommendation, node classification and link prediction. Graph neural network models generate node embeddings by merging…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

Graph Neural Networks (GNNs) have become a central tool for learning on graph-structured data, yet their applicability to real-world systems remains limited by key challenges such as scalability, temporality, directionality, data…

Geometric Deep Learning (GDL) unifies a broad class of machine learning techniques from the perspectives of symmetries, offering a framework for introducing problem-specific inductive biases like Graph Neural Networks (GNNs). However, the…

While graph kernels (GKs) are easy to train and enjoy provable theoretical guarantees, their practical performances are limited by their expressive power, as the kernel function often depends on hand-crafted combinatorial features of…

Graph Neural Networks (GNNs) have significant advantages in handling non-Euclidean data and have been widely applied across various areas, thus receiving increasing attention in recent years. The framework of GNN models mainly includes the…

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…

Machine Learning applications on HPC systems have been gaining popularity in recent years. The upcoming large scale systems will offer tremendous parallelism for training through GPUs. However, another heavy aspect of Machine Learning is…

Active researches are currently being performed to incorporate the wealth of scientific knowledge into data-driven approaches (e.g., neural networks) in order to improve the latter's effectiveness. In this study, the Theory-guided Neural…

Graph Neural Networks (GNNs) are widely used on a variety of graph-based machine learning tasks. For node-level tasks, GNNs have strong power to model the homophily property of graphs (i.e., connected nodes are more similar) while their…

Towards the challenging problem of semi-supervised node classification, there have been extensive studies. As a frontier, Graph Neural Networks (GNNs) have aroused great interest recently, which update the representation of each node by…

Many real world graphs contain time domain information. Temporal Graph Neural Networks capture temporal information as well as structural and contextual information in the generated dynamic node embeddings. Researchers have shown that these…

This paper studies semi-supervised graph classification, which is an important problem with various applications in social network analysis and bioinformatics. This problem is typically solved by using graph neural networks (GNNs), which…

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…