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Unsupervised learning allows us to leverage unlabelled data, which has become abundantly available, and to create embeddings that are usable on a variety of downstream tasks. However, the typical lack of interpretability of unsupervised…

This article presents a graph neural network (GNN) based surrogate modeling approach for fluid-acoustic shape optimization. The GNN model transforms mesh-based simulations into a computational graph, enabling global prediction of pressure…

Advances in machine learning have led to graph neural network-based methods for drug discovery, yielding promising results in molecular design, chemical synthesis planning, and molecular property prediction. However, current graph neural…

In recent years, the remarkable success of graph neural networks (GNNs) on graph-structured data has prompted a surge of methods for explaining GNN predictions. However, the state-of-the-art for GNN explainability remains in flux. Different…

Recently, graph-based models designed for downstream tasks have significantly advanced research on graph neural networks (GNNs). GNN baselines based on neural message-passing mechanisms such as GCN and GAT perform worse as the network…

The inductive bias of a graph neural network (GNN) is largely encoded in its specified graph. Latent graph inference relies on latent geometric representations to dynamically rewire or infer a GNN's graph to maximize the GNN's predictive…

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) is widely used to learn a powerful representation of graph-structured data. Recent work demonstrates that transferring knowledge from self-supervised tasks to downstream tasks could further improve graph…

This paper explores how graph neural networks (GNNs) can be used to enhance visual scene understanding and surgical skill assessment. By using GNNs to analyze the complex visual data of surgical procedures represented as graph structures,…

The lack of interpretability is an inevitable problem when using neural network models in real applications. In this paper, an explainable neural network based on generalized additive models with structured interactions (GAMI-Net) is…

Malware detection in modern computing environments demands models that are not only accurate but also interpretable and robust to evasive techniques. Graph neural networks (GNNs) have shown promise in this domain by modeling rich structural…

Temporal Graph Neural Network (TGNN) has been receiving a lot of attention recently due to its capability in modeling time-evolving graph-related tasks. Similar to Graph Neural Networks, it is also non-trivial to interpret predictions made…

Accurate prediction of future blood glucose (BG) levels can effectively improve BG management for people living with diabetes, thereby reducing complications and improving quality of life. The state of the art of BG prediction has been…

Graph neural networks (GNNs) are shown to be successful in modeling applications with graph structures. However, training an accurate GNN model requires a large collection of labeled data and expressive features, which might be inaccessible…

Numerical simulation of multi-phase fluid dynamics in porous media is critical for many energy and environmental applications in Earth's subsurface. Data-driven surrogate modeling provides computationally inexpensive alternatives to…

We propose GNN-Surrogate, a graph neural network-based surrogate model to explore the parameter space of ocean climate simulations. Parameter space exploration is important for domain scientists to understand the influence of input…

Graph neural networks, recently introduced into the field of fluid flow surrogate modeling, have been successfully applied to model the temporal evolution of various fluid flow systems. Existing applications, however, are mostly restricted…

Deep learning methods are achieving ever-increasing performance on many artificial intelligence tasks. A major limitation of deep models is that they are not amenable to interpretability. This limitation can be circumvented by developing…

Graph neural networks (GNNs) have exhibited exceptional efficacy in a diverse array of applications. However, the sheer size of large-scale graphs presents a significant challenge to real-time inference with GNNs. Although existing Scalable…

Graph Neural Networks (GNNs) are deep learning models that take graph data as inputs, and they are applied to various tasks such as traffic prediction and molecular property prediction. However, owing to the complexity of the GNNs, it has…