Related papers: Graph Neural Networks for Surfactant Multi-Propert…

In the field of deep learning, Graph Neural Networks (GNNs) and Graph Transformer models, with their outstanding performance and flexible architectural designs, have become leading technologies for processing structured data, especially…

Machine learning (ML) is revolutionizing protein structural analysis, including an important subproblem of predicting protein residue contact maps, i.e., which amino-acid residues are in close spatial proximity given the amino-acid sequence…

Graph Convolutional Networks (GCNs) are a class of general models that can learn from graph structured data. Despite being general, GCNs are admittedly inferior to convolutional neural networks (CNNs) when applied to vision tasks, mainly…

Graph neural networks (GNNs) have gained traction over the past few years for their superior performance in numerous machine learning tasks. Graph Convolutional Neural Networks (GCN) are a common variant of GNNs that are known to have high…

Deep convolutional neural network (CNN) training via iterative optimization has had incredible success in finding optimal parameters. However, modern CNN architectures often contain millions of parameters. Thus, any given model for a single…

Graph generation poses a significant challenge as it involves predicting a complete graph with multiple nodes and edges based on simply a given label. This task also carries fundamental importance to numerous real-world applications,…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…

Graph convolutional network (GCN) is generalization of convolutional neural network (CNN) to work with arbitrarily structured graphs. A binary adjacency matrix is commonly used in training a GCN. Recently, the attention mechanism allows the…

The recent development of Kolmogorov-Arnold Networks (KANs) has found its application in the field of Graph Neural Networks (GNNs) particularly in molecular data modeling and potential drug discovery. Kolmogorov-Arnold Graph Neural Networks…

Computational Intelligence (CI) techniques have shown great potential as a surrogate model of expensive physics simulation, with demonstrated ability to make fast predictions, albeit at the expense of accuracy in some cases. For many…

Dense suspensions often exhibit shear thickening, characterized by a dramatic increase in viscosity under large external forcing. This behavior has recently been linked to the formation of a system-spanning frictional contact network (FCN),…

Graph Neural Networks (GNNs) have achieved strong results in molecular property prediction, but polymers present distinct challenges: labeled datasets are scarce and small (typically in the order of hundreds of polymers) due to the need for…

We investigate machine learning approaches to approximating the \emph{domination number} of graphs, the minimum size of a dominating set. Exact computation of this parameter is NP-hard, restricting classical methods to small instances. We…

Many applications of machine learning require a model to make accurate pre-dictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to…

Graph convolutional neural networks~(GCNs) have recently demonstrated promising results on graph-based semi-supervised classification, but little work has been done to explore their theoretical properties. Recently, several deep neural…

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose…

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Pattern recognition problems in high energy physics are notably different from traditional machine learning applications in computer vision. Reconstruction algorithms identify and measure the kinematic properties of particles produced in…