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Large-eddy simulations (LES) require closures for filtered production rates because the resolved fields do not contain all correlations that govern chemical source terms. We develop a graph neural network (GNN) that predicts filtered…

Graph Neural Networks (GNNs) are a powerful tool for handling structured graph data and addressing tasks such as node classification, graph classification, and clustering. However, the sparse nature of GNN computation poses new challenges…

Graph neural networks (GNNs) have demonstrated excellent performance in a wide range of applications. However, the enormous size of large-scale graphs hinders their applications under real-time inference scenarios. Although existing…

Despite the Graph Neural Networks' (GNNs) proficiency in analyzing graph data, achieving high-accuracy and interpretable predictions remains challenging. Existing GNN interpreters typically provide post-hoc explanations disjointed from…

Graph Neural Networks (GNNs) excel in various graph learning tasks but face computational challenges when applied to large-scale graphs. A promising solution is to remove non-essential edges to reduce the computational overheads in GNN.…

Graph neural networks (GNNs) are powerful models that have been successful in various graph representation learning tasks. Whereas gradient boosted decision trees (GBDT) often outperform other machine learning methods when faced with…

Graph Visualization, also known as Graph Drawing, aims to find geometric embeddings of graphs that optimize certain criteria. Stress is a widely used metric; stress is minimized when every pair of nodes is positioned at their shortest path…

Despite their impressive predictive performance, GNNs often exhibit poor confidence calibration, i.e., their predicted confidence scores do not accurately reflect true correctness likelihood. This issue raises concerns about their…

We present GERN, a novel scalable framework for training GNNs in node classification tasks, based on effective resistance, a standard tool in spectral graph theory. Our method progressively refines the GNN weights on a sequence of random…

Graph neural networks (GNNs) have advanced recommender systems by modeling interaction relationships. However, existing graph-based recommenders rely on sparse ID features and do not fully exploit textual information, resulting in low…

Graph neural networks (GNNs) are a popular class of parametric model for learning over graph-structured data. Recent work has argued that GNNs primarily use the graph for feature smoothing, and have shown competitive results on benchmark…

Graph neural networks (GNNs) have exhibited impressive performance in modeling graph data as exemplified in various applications. Recently, the GNN calibration problem has attracted increasing attention, especially in cost-sensitive…

Data required to calibrate uncertain GCM parameterizations are often only available in limited regions or time periods, for example, observational data from field campaigns, or data generated in local high-resolution simulations. This…

While graph neural networks (GNNs) are widely used for node and graph representation learning tasks, the reliability of GNN uncertainty estimates under distribution shifts remains relatively under-explored. Indeed, while post-hoc…

Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…

Graph Neural Networks (GNNs) have achieved state-of-the-art performance in node classification, regression, and recommendation tasks. GNNs work well when rich and high-quality connections are available. However, their effectiveness is often…

As powerful tools for representation learning on graphs, graph neural networks (GNNs) have facilitated various applications from drug discovery to recommender systems. Nevertheless, the effectiveness of GNNs is immensely challenged by…

The cold start problem in recommender systems remains a critical challenge. Current solutions often train hybrid models on auxiliary data for both cold and warm users/items, potentially degrading the experience for the latter. This drawback…

Graph Neural Networks (GNNs) have become essential tools for learning on relational data, yet the performance of a single GNN is often limited by the heterogeneity present in real-world graphs. Recent advances in Mixture-of-Experts (MoE)…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…