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Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

Markov Logic Networks (MLNs), which elegantly combine logic rules and probabilistic graphical models, can be used to address many knowledge graph problems. However, inference in MLN is computationally intensive, making the industrial-scale…

The application of deep learning to symbolic domains remains an active research endeavour. Graph neural networks (GNN), consisting of trained neural modules which can be arranged in different topologies at run time, are sound alternatives…

Graph Neural Networks have emerged as an effective machine learning tool for multi-disciplinary tasks such as pharmaceutical molecule classification and chemical reaction prediction, because they can model non-euclidean relationships…

Graph neural networks (GNNs) are an emerging model for learning graph embeddings and making predictions on graph structured data. However, robustness of graph neural networks is not yet well-understood. In this work, we focus on node…

Weather forecasting is an essential task to tackle global climate change. Weather forecasting requires the analysis of multivariate data generated by heterogeneous meteorological sensors. These sensors comprise of ground-based sensors,…

Graph Neural Networks (GNNs) have emerged as powerful tools for predicting outcomes in graph-structured data. However, a notable limitation of GNNs is their inability to provide robust uncertainty estimates, which undermines their…

This paper proposes a generalized Mundlak estimator based on graph neural networks (GME-GNN). The estimator is designed to mitigate bias arising from group-level heterogeneity and to accommodate within-group dependence among individuals.…

The implicit solvent approach offers a computationally efficient framework to model solvation effects in molecular simulations. However, its accuracy often falls short compared to explicit solvent models, limiting its use in precise…

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…

Graph Neural Networks (GNNs) have proven to be successful in many classification tasks, outperforming previous state-of-the-art methods in terms of accuracy. However, accuracy alone is not enough for high-stakes decision making. Decision…

Graph Neural Networks (GNNs) became useful for learning on non-Euclidean data. However, their best performance depends on choosing the right model architecture and the training objective, also called the loss function. Researchers have…

The rapid expansion of Internet of Things (IoT) ecosystems has led to increasingly complex and heterogeneous network topologies. Traditional network monitoring and visualization tools rely on aggregated metrics or static representations,…

Graph Neural Networks (GNNs) have emerged as formidable resources for processing graph-based information across diverse applications. While the expressive power of GNNs has traditionally been examined in the context of graph-level tasks,…

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…

Optimal power flow (OPF) has been used for real-time grid operations. Prior efforts demonstrated that utilizing flexibility from dynamic topologies will improve grid efficiency. However, this will convert the linear OPF into a mixed-integer…

GNNs have been proven to perform highly effective in various node-level, edge-level, and graph-level prediction tasks in several domains. Existing approaches mainly focus on static graphs. However, many graphs change over time with their…

In domains with interdependent data, such as graphs, quantifying the epistemic uncertainty of a Graph Neural Network (GNN) is challenging as uncertainty can arise at different structural scales. Existing techniques neglect this issue or…

Traditional optimization-based techniques for time-synchronized state estimation (SE) often suffer from high online computational burden, limited phasor measurement unit (PMU) coverage, and presence of non-Gaussian measurement noise.…

Aerosol effects on climate, weather, and air quality depend on characteristics of individual particles, which are tremendously diverse and change in time. Particle-resolved models are the only models able to capture this diversity in…