相关论文: Molecular Contrastive Learning with Chemical Eleme…

Molecular representation learning is pivotal in predicting molecular properties and advancing drug design. Traditional methodologies, which predominantly rely on homogeneous graph encoding, are limited by their inability to integrate…

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…

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…

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…

Knowledge graph embedding (KGE) aims at learning powerful representations to benefit various artificial intelligence applications. Meanwhile, contrastive learning has been widely leveraged in graph learning as an effective mechanism to…

Knowledge Graphs (KGs) have been utilized as useful side information to improve recommendation quality. In those recommender systems, knowledge graph information often contains fruitful facts and inherent semantic relatedness among items.…

Contrastive learning is an efficient approach to self-supervised representation learning. Although recent studies have made progress in the theoretical understanding of contrastive learning, the investigation of how to characterize the…

Deep learning has been a prevalence in computational chemistry and widely implemented in molecule property predictions. Recently, self-supervised learning (SSL), especially contrastive learning (CL), gathers growing attention for the…

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…

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…

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 Contrastive Learning (GCL) is a widely adopted approach in self-supervised graph representation learning, applying contrastive objectives to produce effective representations. However, current GCL methods primarily focus on capturing…

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…

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…

The recent emergence of contrastive learning approaches facilitates the application on graph representation learning (GRL), introducing graph contrastive learning (GCL) into the literature. These methods contrast semantically similar and…

Graph contrastive learning (GCL) has emerged as a state-of-the-art strategy for learning representations of diverse graphs including social and biomedical networks. GCL widely uses stochastic graph topology augmentation, such as uniform…

Accurate and efficient prediction of the molecular properties of drugs is one of the fundamental problems in drug research and development. Recent advancements in representation learning have been shown to greatly improve the performance of…

Knowledge graph (KG) plays an increasingly important role in recommender systems. Recently, graph neural networks (GNNs) based model has gradually become the theme of knowledge-aware recommendation (KGR). However, there is a natural…

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…