相关论文: GeoScatt-GNN: A Geometric Scattering Transform-Bas…

Geometric scattering has recently gained recognition in graph representation learning, and recent work has shown that integrating scattering features in graph convolution networks (GCNs) can alleviate the typical oversmoothing of features…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

In this paper, we present two novel methods in Network Intrusion Detection Systems (NIDS) using Graph Neural Networks (GNNs). The first approach, Scattering Transform with E-GraphSAGE (STEG), utilizes the scattering transform to conduct…

We propose a geometric scattering-based graph neural network (GNN) for approximating solutions of the NP-hard maximum clique (MC) problem. We construct a loss function with two terms, one which encourages the network to find highly…

The scattering transform is a multilayered, wavelet-based transform initially introduced as a model of convolutional neural networks (CNNs) that has played a foundational role in our understanding of these networks' stability and invariance…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Geometric deep learning has made great strides towards generalizing the design of structure-aware neural networks from traditional domains to non-Euclidean ones, giving rise to graph neural networks (GNN) that can be applied to…

Graph convolutional networks (GCNs) have shown promising results in processing graph data by extracting structure-aware features. This gave rise to extensive work in geometric deep learning, focusing on designing network architectures that…

Mutagenicity is a concern due to its association with genetic mutations which can result in a variety of negative consequences, including the development of cancer. Earlier identification of mutagenic compounds in the drug development…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Accurate prediction of molecular properties is essential in drug discovery and related fields. However, existing graph neural networks (GNNs) often struggle to simultaneously capture both local and global molecular structures. In this work,…

Recent advances in Spatial Transcriptomics (ST) pair histology images with spatially resolved gene expression profiles, enabling predictions of gene expression across different tissue locations based on image patches. This opens up new…

3D meshes are fundamental data representations for capturing complex geometric shapes in computer vision and graphics applications. While Convolutional Neural Networks (CNNs) have excelled in structured data like images, extending them to…

We propose a new graph neural network (GNN) module, based on relaxations of recently proposed geometric scattering transforms, which consist of a cascade of graph wavelet filters. Our learnable geometric scattering (LEGS) module enables…

Graph neural networks (GNNs) face significant challenges with class imbalance, leading to biased inference results. To address this issue in heterogeneous graphs, we propose a novel framework that combines Graph Neural Network (GNN) and…

In spite of the recent progresses on classifying 3D point cloud with deep CNNs, large geometric transformations like rotation and translation remain challenging problem and harm the final classification performance. To address this…

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…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

Machine learning (ML) and deep learning (DL) techniques have gained significant attention as reduced order models (ROMs) to computationally expensive structural analysis methods, such as finite element analysis (FEA). Graph neural network…

Recent advances in computational modelling of atomic systems, spanning molecules, proteins, and materials, represent them as geometric graphs with atoms embedded as nodes in 3D Euclidean space. In these graphs, the geometric attributes…