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Message-passing neural networks (MPNN) have shown extremely high efficiency and accuracy in predicting the physical properties of molecules and crystals, and are expected to become the next-generation material simulation tool after the…

Heterogeneous graph neural networks (GNNs) achieve strong performance on node classification tasks in a semi-supervised learning setting. However, as in the simpler homogeneous GNN case, message-passing-based heterogeneous GNNs may struggle…

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…

With the explosion of graph-structured data, link prediction has emerged as an increasingly important task. Embedding methods for link prediction utilize neural networks to generate node embeddings, which are subsequently employed to…

Numerous subgraph-enhanced graph neural networks (GNNs) have emerged recently, provably boosting the expressive power of standard (message-passing) GNNs. However, there is a limited understanding of how these approaches relate to each other…

Accurate short-term state forecasting is essential for efficient and stable operation of modern power systems, especially in the context of increasing variability introduced by renewable and distributed energy resources. As these systems…

Graph Neural Networks (GNNs) are characterized by their capacity of processing graph-structured data. However, due to the sparsity of labels under semi-supervised learning, they have been found to exhibit biased performance on specific…

The confluence of ultrafast computers with large memory, rapid progress in Machine Learning (ML) algorithms, and the availability of large datasets place multiple engineering fields at the threshold of dramatic progress. However, a unique…

Federated graph learning (FGL) enables collaborative training of graph neural networks (GNNs) across decentralized subgraphs without exposing raw data. While existing FGL methods often achieve high overall accuracy, we show that this…

The accurate description of electrostatic interactions remains a challenging problem for fitted potential-energy functions. The commonly used fixed partial-charge approximation fails to reproduce the electrostatic potential at short range…

Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use…

Link prediction in graph data uses various algorithms and Graph Nerual Network (GNN) models to predict potential relationships between graph nodes. These techniques have found widespread use in numerous real-world applications, including…

The rise of graph-structured data has driven major advances in Graph Machine Learning (GML), where graph embeddings (GEs) map features from Knowledge Graphs (KGs) into vector spaces, enabling tasks like node classification and link…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

Deep Neural Networks (DNN) achieve human level performance in many image analytics tasks but DNNs are mostly deployed to GPU platforms that consume a considerable amount of power. New hardware platforms using lower precision arithmetic…

Model compression is an essential technique for deploying deep neural networks (DNNs) on power and memory-constrained resources. However, existing model-compression methods often rely on human expertise and focus on parameters' local…

Unsupervised graph representation learning aims to learn low-dimensional node embeddings without supervision while preserving graph topological structures and node attributive features. Previous graph neural networks (GNN) require a large…

This paper proposes to use graph neural networks (GNNs) for equalization, that can also be used to perform joint equalization and decoding (JED). For equalization, the GNN is build upon the factor graph representations of the channel, while…

Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy.…

In the present paper, we introduce a new neural network-based tool for the prediction of formation energies of atomic structures based on elemental and structural features of Voronoi-tessellated materials. We provide a concise overview of…