相关论文: GeomGCL: Geometric Graph Contrastive Learning for …

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Recently, contrastive learning (CL) has emerged as a successful method for unsupervised graph representation learning. Most graph CL methods first perform stochastic augmentation on the input graph to obtain two graph views and maximize the…

Graph-level representations are critical in various real-world applications, such as predicting the properties of molecules. But in practice, precise graph annotations are generally very expensive and time-consuming. To address this issue,…

Graph contrastive learning (GCL) alleviates the heavy reliance on label information for graph representation learning (GRL) via self-supervised learning schemes. The core idea is to learn by maximising mutual information for similar…

Contrastive learning has been widely applied to graph representation learning, where the view generators play a vital role in generating effective contrastive samples. Most of the existing contrastive learning methods employ pre-defined…

Molecular property prediction is a key component of AI-driven drug discovery and molecular characterization learning. Despite recent advances, existing methods still face challenges such as limited ability to generalize, and inadequate…

In recent years, molecular graph representation learning (GRL) has drawn much more attention in molecular property prediction (MPP) problems. The existing graph methods have demonstrated that 3D geometric information is significant for…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

Graph contrastive learning (GCL) often suffers from false negatives, which degrades the performance on downstream tasks. The existing methods addressing the false negative issue usually rely on human prior knowledge, still leading GCL to…

Graph contrastive learning is usually performed by first conducting Graph Data Augmentation (GDA) and then employing a contrastive learning pipeline to train GNNs. As we know that GDA is an important issue for graph contrastive learning.…

We present a three-dimensional graph convolutional network (3DGCN), which predicts molecular properties and biochemical activities, based on 3D molecular graph. In the 3DGCN, graph convolution is unified with learning operations on the…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Recent studies show that graph convolutional network (GCN) often performs worse for low-degree nodes, exhibiting the so-called structural unfairness for graphs with long-tailed degree distributions prevalent in the real world. Graph…

This paper focuses on learning representation on the whole graph level in an unsupervised manner. Learning graph-level representation plays an important role in a variety of real-world issues such as molecule property prediction, protein…

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…

Graph contrastive learning (GCL), as a popular approach to graph self-supervised learning, has recently achieved a non-negligible effect. To achieve superior performance, the majority of existing GCL methods elaborate on graph data…

Graph contrastive learning (GCL) learns node and graph representations by contrasting multiple views of the same graph. Existing methods typically rely on fixed, handcrafted views-usually a local and a global perspective, which limits their…

Bundle recommendation aims to provide a bundle of items to satisfy the user preference on e-commerce platform. Existing successful solutions are based on the contrastive graph learning paradigm where graph neural networks (GNNs) are…

Graph Neural Networks (GNNs) have achieved promising performance in semi-supervised node classification in recent years. However, the problem of insufficient supervision, together with representation collapse, largely limits the performance…

Graph Contrastive Learning (GCL) establishes a new paradigm for learning graph representations without human annotations. Although remarkable progress has been witnessed recently, the success behind GCL is still left somewhat mysterious. In…