相关论文: Does GNN Pretraining Help Molecular Representation…

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…

Predicating macroscopic influences of drugs on human body, like efficacy and toxicity, is a central problem of small-molecule based drug discovery. Molecules can be represented as an undirected graph, and we can utilize graph convolution…

Graph Neural Network (GNN) is a popular architecture for the analysis of chemical molecules, and it has numerous applications in material and medicinal science. Current lines of GNNs developed for molecular analysis, however, do not fit…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Self-supervised learning has gradually emerged as a powerful technique for graph representation learning. However, transferable, generalizable, and robust representation learning on graph data still remains a challenge for pre-training…

We introduce ProteinWorkshop, a comprehensive benchmark suite for representation learning on protein structures with Geometric Graph Neural Networks. We consider large-scale pre-training and downstream tasks on both experimental and…

Graph neural networks (GNNs), as a group of powerful tools for representation learning on irregular data, have manifested superiority in various downstream tasks. With unstructured texts represented as concept maps, GNNs can be exploited…

Graph neural networks (GNNs), which have emerged as an effective method for handling machine learning tasks on graphs, bring a new approach to building recommender systems, where the task of recommendation can be formulated as the link…

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for…

Graph data, with its structurally variable nature, represents complex real-world phenomena like chemical compounds, protein structures, and social networks. Traditional Graph Neural Networks (GNNs) primarily utilize the message-passing…

Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various…

Recently, graph neural networks (GNNs) have been shown powerful capacity at modeling structural data. However, when adapted to downstream tasks, it usually requires abundant task-specific labeled data, which can be extremely scarce in…

Graph Neural Networks (GNNs) have been widely applied in the semi-supervised node classification task, where a key point lies in how to sufficiently leverage the limited but valuable label information. Most of the classical GNNs solely use…

Link prediction is a fundamental problem in graph data analysis. While most of the literature focuses on transductive link prediction that requires all the graph nodes and majority of links in training, inductive link prediction, which only…

Graph Neural Networks (GNN) have been extensively used to extract meaningful representations from graph structured data and to perform predictive tasks such as node classification and link prediction. In recent years, there has been a lot…

Owing to the remarkable capability of extracting effective graph embeddings, graph convolutional network (GCN) and its variants have been successfully applied to a broad range of tasks, such as node classification, link prediction, and…

In this paper, from a theoretical perspective, we study how powerful graph neural networks (GNNs) can be for learning approximation algorithms for combinatorial problems. To this end, we first establish a new class of GNNs that can solve a…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Inspired by the extensive success of deep learning, graph neural networks (GNNs) have been proposed to learn expressive node representations and demonstrated promising performance in various graph learning tasks. However, existing endeavors…