Related papers: Directional Message Passing on Molecular Graphs vi…

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) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Graph neural networks (GNNs) based on message passing between neighboring nodes are known to be insufficient for capturing long-range interactions in graphs. In this project we study hierarchical message passing models that leverage a…

Graph neural networks (GNNs), which are capable of learning representations from graphical data, are naturally suitable for modeling molecular systems. This review introduces GNNs and their various applications for small organic molecules.…

Recently, increasing attention has been drawn to training semantic segmentation models using synthetic data and computer-generated annotation. However, domain gap remains a major barrier and prevents models learned from synthetic data from…

In recent studies, neural message passing has proved to be an effective way to design graph neural networks (GNNs), which have achieved state-of-the-art performance in many graph-based tasks. However, current neural-message passing…

Message Passing Neural Networks (MPNNs) are a common type of Graph Neural Network (GNN), in which each node's representation is computed recursively by aggregating representations (messages) from its immediate neighbors akin to a…

Graph kernels are historically the most widely-used technique for graph classification tasks. However, these methods suffer from limited performance because of the hand-crafted combinatorial features of graphs. In recent years, graph neural…

Graph neural networks (GNNs) have been proposed for medical image segmentation, by predicting anatomical structures represented by graphs of vertices and edges. One such type of graph is predefined with fixed size and connectivity to…

In this paper we cast neural networks defined on graphs as message-passing neural networks (MPNNs) in order to study the distinguishing power of different classes of such models. We are interested in whether certain architectures are able…

Graph Neural Networks (GNNs) have become the de-facto standard tool for modeling relational data. However, while many real-world graphs are directed, the majority of today's GNN models discard this information altogether by simply making…

Graph Neural Networks (GNNs) are the subject of intense focus by the machine learning community for problems involving relational reasoning. GNNs can be broadly divided into spatial and spectral approaches. Spatial approaches use a form of…

We propose Dynamically Pruned Message Passing Networks (DPMPN) for large-scale knowledge graph reasoning. In contrast to existing models, embedding-based or path-based, we learn an input-dependent subgraph to explicitly model reasoning…

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…

This paper proposes the Mesh Neural Network (MNN), a novel architecture which allows neurons to be connected in any topology, to efficiently route information. In MNNs, information is propagated between neurons throughout a state transition…

Graph Neural Networks (GNNs) have emerged as a powerful technique for learning on relational data. Owing to the relatively limited number of message passing steps they perform -- and hence a smaller receptive field -- there has been…

A wide range of models have been proposed for Graph Generative Models, necessitating effective methods to evaluate their quality. So far, most techniques use either traditional metrics based on subgraph counting, or the representations of…

Molecular dynamics (MD) simulation predicts the trajectory of atoms by solving Newton's equation of motion with a numeric integrator. Due to physical constraints, the time step of the integrator need to be small to maintain sufficient…

Message-passing graph neural networks (MPNNs) have emerged as the leading approach for machine learning on graphs, attracting significant attention in recent years. While a large set of works explored the expressivity of MPNNs, i.e., their…