Related papers: Graph Convolutional Neural Networks for Polymers P…

In this paper, we aim at improving the computational efficiency of graph convolutional networks (GCNs) for learning on point clouds. The basic graph convolution that is typically composed of a $K$-nearest neighbor (KNN) search and a…

Graph convolutional networks (GCNs) are \emph{discriminative models} that directly model the class posterior $p(y|\mathbf{x})$ for semi-supervised classification of graph data. While being effective, as a representation learning approach,…

Graph neural networks (GNNs) rely on graph convolutions to extract local features from network data. These graph convolutions combine information from adjacent nodes using coefficients that are shared across all nodes. Since these…

According to density functional theory, any chemical property can be inferred from the electron density, making it the most informative attribute of an atomic structure. In this work, we demonstrate the use of established physical methods…

Polynomial filters, a kind of Graph Neural Networks, typically use a predetermined polynomial basis and learn the coefficients from the training data. It has been observed that the effectiveness of the model is highly dependent on the…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning representations of graph-structured data. In addition to real-valued GNNs, quaternion GNNs also perform well on tasks on graph-structured data. With the aim of…

With the rapid deployment of graph neural networks (GNNs) based techniques into a wide range of applications such as link prediction, node classification, and graph classification the explainability of GNNs has become an indispensable…

Porous media is widely distributed in nature, found in environments such as soil, rock formations, and plant tissues, and is crucial in applications like subsurface oil and gas extraction, medical drug delivery, and filtration systems.…

Geometric shape classification of vector polygons remains a challenging task in spatial analysis. Previous studies have primarily focused on deep learning approaches for rasterized vector polygons, while the study of discrete polygon…

Graph transformers (GTs) have emerged as a promising architecture that is theoretically more expressive than message-passing graph neural networks (GNNs). However, typical GT models have at least quadratic complexity and thus cannot scale…

This study proposes a novel Graph Convolutional Neural Network with Data-driven Graph Filter (GCNN-DDGF) model that can learn hidden heterogeneous pairwise correlations between stations to predict station-level hourly demand in a…

Production forecast based on historical data provides essential value for developing hydrocarbon resources. Classic history matching workflow is often computationally intense and geometry-dependent. Analytical data-driven models like…

Graph Neural Networks (GNNs) rely on graph convolutions to exploit meaningful patterns in networked data. Based on matrix multiplications, convolutions incur in high computational costs leading to scalability limitations in practice. To…

The majority of model-based learned image reconstruction methods in medical imaging have been limited to uniform domains, such as pixelated images. If the underlying model is solved on nonuniform meshes, arising from a finite element method…

Graph Convolutional Networks (GCNs) have been drawing significant attention with the power of representation learning on graphs. Unlike Convolutional Neural Networks (CNNs), which are able to take advantage of stacking very deep layers,…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

Graph Neural Networks (GNNs) show strong expressive power on graph data mining, by aggregating information from neighbors and using the integrated representation in the downstream tasks. The same aggregation methods and parameters for each…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

Graph convolutional neural networks (GCNNs) have been attracting increasing research attention due to its great potential in inference over graph structures. However, insufficient effort has been devoted to the aggregation methods between…

We propose two graph neural network layers for graphs with features in a Riemannian manifold. First, based on a manifold-valued graph diffusion equation, we construct a diffusion layer that can be applied to an arbitrary number of nodes and…