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Graph Neural Networks (GNNs) demonstrate their significance by effectively modeling complex interrelationships within graph-structured data. To enhance the credibility and robustness of GNNs, it becomes exceptionally crucial to bolster…

Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applications. To address this issue, we propose a new…

Despite recent advances in representation learning in hypercomplex (HC) space, this subject is still vastly unexplored in the context of graphs. Motivated by the complex and quaternion algebras, which have been found in several contexts to…

Graph Neural Networks (GNNs) have been extensively used for mining graph-structured data with impressive performance. However, because these traditional GNNs do not distinguish among various downstream tasks, embeddings embedded by them are…

Graph neural networks (GNNs) have emerged as a promising solution to deal with unstructured data, outperforming traditional deep learning architectures. However, most of the current GNN models are designed to work with a single graph, which…

We propose a novel benchmarking methodology for graph neural networks (GNNs) based on the graph alignment problem, a combinatorial optimization task that generalizes graph isomorphism by aligning two unlabeled graphs to maximize overlapping…

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

Our interest is in scientific problems with the following characteristics: (1) Data are naturally represented as graphs; (2) The amount of data available is typically small; and (3) There is significant domain-knowledge, usually expressed…

Recent research has demonstrated the efficacy of pre-training graph neural networks (GNNs) to capture the transferable graph semantics and enhance the performance of various downstream tasks. However, the semantic knowledge learned from…

Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a…

Graph representation learning has been widely studied and demonstrated effectiveness in various graph tasks. Most existing works embed graph data in the Euclidean space, while recent works extend the embedding models to hyperbolic or…

Graph neural networks (GNNs) are often trained on individual datasets, requiring specialized models and significant hyperparameter tuning due to the unique structures and features of each dataset. This approach limits the scalability and…

Continuum mechanics simulators, numerically solving one or more partial differential equations, are essential tools in many areas of science and engineering, but their performance often limits application in practice. Recent modern machine…

Graph neural networks (GNNs) have significantly improved the representation power for graph-structured data. Despite of the recent success of GNNs, the graph convolution in most GNNs have two limitations. Since the graph convolution is…

Recent research has highlighted the role of relational inductive biases in building learning agents that can generalize and reason in a compositional manner. However, while relational learning algorithms such as graph neural networks (GNNs)…

Graph Neural Networks (GNNs) are well-suited for learning on homophilous graphs, i.e., graphs in which edges tend to connect nodes of the same type. Yet, achievement of consistent GNN performance on heterophilous graphs remains an open…

Graph neural networks (GNNs) have achieved tremendous success on multiple graph-based learning tasks by fusing network structure and node features. Modern GNN models are built upon iterative aggregation of neighbor's/proximity features by…

Graph Neural Networks (GNNs) rely on graph convolutions to exploit meaningful patterns in networked data. Based on matrix multiplications, convolutions incur in high computational costs leading to scalability limitations in practice. To…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…