相关论文: On the equivalence of molecular graph convolution …

Graph Convolutional Networks (GCNs) have been widely demonstrated their powerful ability in graph data representation and learning. Existing graph convolution layers are mainly designed based on graph signal processing and transform aspect…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Recently many efforts have been devoted to applying graph neural networks (GNNs) to molecular property prediction which is a fundamental task for computational drug and material discovery. One of major obstacles to hinder the successful…

Graph convolutional networks (GCNs) -- which are effective in modeling graph structures -- have been increasingly popular in knowledge graph completion (KGC). GCN-based KGC models first use GCNs to generate expressive entity representations…

Graph Convolutional Network (GCN) is an emerging technique that performs learning and reasoning on graph data. It operates feature learning on the graph structure, through aggregating the features of the neighbor nodes to obtain the…

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…

Global machine learning force fields (MLFFs), that have the capacity to capture collective many-atom interactions in molecular systems, currently only scale up to a few dozen atoms due a considerable growth of the model complexity with…

Deep convolutional networks have witnessed unprecedented success in various machine learning applications. Formal understanding on what makes these networks so successful is gradually unfolding, but for the most part there are still…

Graph convolutional networks (GCNs) have received considerable research attention recently. Most GCNs learn the node representations in Euclidean geometry, but that could have a high distortion in the case of embedding graphs with…

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…

Geometric deep learning provides a principled and versatile manner for the integration of imaging and non-imaging modalities in the medical domain. Graph Convolutional Networks (GCNs) in particular have been explored on a wide variety of…

Quantum neural networks (QNNs) represent a pioneering intersection of quantum computing and deep learning. In this study, we unveil a fundamental convolution property inherent to QNNs, stemming from the natural parallelism of quantum gate…

Quantum Graph Neural Networks (QGNNs) represent a novel fusion of quantum computing and Graph Neural Networks (GNNs), aimed at overcoming the computational and scalability challenges inherent in classical GNNs that are powerful tools for…

We study the discrete-to-continuum consistency of the training of shallow graph convolutional neural networks (GCNNs) on proximity graphs of sampled point clouds under a manifold assumption. Graph convolution is defined spectrally via the…

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…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent…

The particle-flow (PF) algorithm is used in general-purpose particle detectors to reconstruct a comprehensive particle-level view of the collision by combining information from different subdetectors. A graph neural network (GNN) model,…

Graph neural networks (GNNs) have significantly improved the representation power for graph-structured data. Despite of the recent success of GNNs, the graph convolution in most GNNs have two limitations. Since the graph convolution is…

Graph networks are a new machine learning (ML) paradigm that supports both relational reasoning and combinatorial generalization. Here, we develop universal MatErials Graph Network (MEGNet) models for accurate property prediction in both…