Related papers: GeomGCL: Geometric Graph Contrastive Learning for …

Molecular Machine Learning (ML) bears promise for efficient molecule property prediction and drug discovery. However, labeled molecule data can be expensive and time-consuming to acquire. Due to the limited labeled data, it is a great…

Effective molecular representation learning is of great importance to facilitate molecular property prediction, which is a fundamental task for the drug and material industry. Recent advances in graph neural networks (GNNs) have shown great…

Trapped by the label scarcity in molecular property prediction and drug design, graph contrastive learning (GCL) came forward. Leading contrastive learning works show two kinds of view generators, that is, random or learnable data…

Recent years have seen a rapid growth of utilizing graph neural networks (GNNs) in the biomedical domain for tackling drug-related problems. However, like any other deep architectures, GNNs are data hungry. While requiring labels in real…

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…

Graph Neural Networks (GNNs) have received extensive research attention due to their powerful information aggregation capabilities. Despite the success of GNNs, most of them suffer from the popularity bias issue in a graph caused by a small…

Graph contrastive learning (GCL), as a self-supervised learning method, can solve the problem of annotated data scarcity. It mines explicit features in unannotated graphs to generate favorable graph representations for downstream tasks.…

Self-supervised learning (SSL) is a method that learns the data representation by utilizing supervision inherent in the data. This learning method is in the spotlight in the drug field, lacking annotated data due to time-consuming and…

Graph contrastive learning (GCL) has recently emerged as a new concept which allows for capitalizing on the strengths of graph neural networks (GNNs) to learn rich representations in a wide variety of applications which involve abundant…

Molecular representation learning contributes to multiple downstream tasks such as molecular property prediction and drug design. To properly represent molecules, graph contrastive learning is a promising paradigm as it utilizes…

Graph classification has gained significant attention due to its applications in chemistry, social networks, and bioinformatics. While Graph Neural Networks (GNNs) effectively capture local structural patterns, they often overlook global…

Graph Neural Networks (GNNs) have demonstrated promising results on exploiting node representations for many downstream tasks through supervised end-to-end training. To deal with the widespread label scarcity issue in real-world…

Self-supervised learning (especially contrastive learning) methods on heterogeneous graphs can effectively get rid of the dependence on supervisory data. Meanwhile, most existing representation learning methods embed the heterogeneous…

Graph Neural Networks (GNNs) are widely used in collaborative filtering to capture high-order user-item relationships. To address the data sparsity problem in recommendation systems, Graph Contrastive Learning (GCL) has emerged as a…

Recent advancements in Graph Contrastive Learning (GCL) have demonstrated remarkable effectiveness in improving graph representations. However, relying on predefined augmentations (e.g., node dropping, edge perturbation, attribute masking)…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Graph representation learning has attracted a surge of interest recently, whose target at learning discriminant embedding for each node in the graph. Most of these representation methods focus on supervised learning and heavily depend on…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

Graph contrastive learning has emerged as a powerful technique for learning graph representations that are robust and discriminative. However, traditional approaches often neglect the critical role of subgraph structures, particularly the…

Graph Neural Networks (GNNs) have achieved great success in learning graph representations and thus facilitating various graph-related tasks. However, most GNN methods adopt a supervised learning setting, which is not always feasible in…