相关论文: Directional Message Passing on Molecular Graphs vi…

The distance-geometric graph representation adopts a unified scheme (distance) for representing the geometry of three-dimensional(3D) graphs. It is invariant to rotation and translation of the graph and it reflects pair-wise node…

Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and…

Graph neural networks (GNNs) are composed of layers consisting of graph convolutions and pointwise nonlinearities. Due to their invariance and stability properties, GNNs are provably successful at learning representations from data…

We present GPS++, a hybrid Message Passing Neural Network / Graph Transformer model for molecular property prediction. Our model integrates a well-tuned local message passing component and biased global attention with other key ideas from…

Graph Neural Network (GNN), with the main idea of encoding graph structure information of graphs by propagation and aggregation, has developed rapidly. It achieved excellent performance in representation learning of multiple types of graphs…

This paper introduces a generalization of Convolutional Neural Networks (CNNs) from low-dimensional grid data, such as images, to graph-structured data. We propose a novel spatial convolution utilizing a random walk to uncover the relations…

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. While most existing GNN models for…

Graph neural networks (GNN) are deep learning architectures for graphs. Essentially, a GNN is a distributed message passing algorithm, which is controlled by parameters learned from data. It operates on the vertices of a graph: in each…

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…

Motivated by applications in chemistry and other sciences, we study the expressive power of message-passing neural networks for geometric graphs, whose node features correspond to 3-dimensional positions. Recent work has shown that such…

Graph Neural Networks (GNNs) are eminently suitable for wireless resource management, thanks to their scalability, but they still face computational challenges in large-scale, dense networks in classical computers. The integration of…

Modelling long-range dependencies is critical for scene understanding tasks in computer vision. Although convolution neural networks (CNNs) have excelled in many vision tasks, they are still limited in capturing long-range structured…

We address two fundamental questions about graph neural networks (GNNs). First, we prove that several important graph properties cannot be computed by GNNs that rely entirely on local information. Such GNNs include the standard message…

Subgraph GNNs enhance message-passing GNNs expressivity by representing graphs as sets of subgraphs, demonstrating impressive performance across various tasks. However, their scalability is hindered by the need to process large numbers of…

Message passing neural networks (MPNNs) learn the representation of graph-structured data based on graph original information, including node features and graph structures, and have shown astonishing improvement in node classification…

We present a simple and effective approach to incorporating syntactic structure into neural attention-based encoder-decoder models for machine translation. We rely on graph-convolutional networks (GCNs), a recent class of neural networks…

Graph neural networks (GNNs) have evolved into one of the most popular deep learning architectures. However, GNNs suffer from over-smoothing node information and, therefore, struggle to solve tasks where global graph properties are…

This paper investigates the feasibility of using Graph Neural Networks (GNNs) for classical motion planning problems. We propose guiding both continuous and discrete planning algorithms using GNNs' ability to robustly encode the topology of…

The classical development of neural networks has been primarily for mappings between a finite-dimensional Euclidean space and a set of classes, or between two finite-dimensional Euclidean spaces. The purpose of this work is to generalize…

Traditional approaches to semantic communication tasks rely on the knowledge of the signal-to-noise ratio (SNR) to mitigate channel noise. Moreover, these methods necessitate training under specific SNR conditions, entailing considerable…