相关论文: Knowledge-aware Contrastive Molecular Graph Learni…

Designing accurate deep learning models for molecular property prediction plays an increasingly essential role in drug and material discovery. Recently, due to the scarcity of labeled molecules, self-supervised learning methods for learning…

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…

In this study, we present the Graph Sub-Graph Network (GSN), a novel hybrid image classification model merging the strengths of Convolutional Neural Networks (CNNs) for feature extraction and Graph Neural Networks (GNNs) for structural…

Knowledge Graphs (KG) constitute a flexible representation of complex relationships between entities particularly useful for biomedical data. These KG, however, are very sparse with many missing edges (facts) and the visualisation of the…

The crux of molecular property prediction is to generate meaningful representations of the molecules. One promising route is to exploit the molecular graph structure through Graph Neural Networks (GNNs). It is well known that both atoms and…

Recent advances in research have demonstrated the effectiveness of knowledge graphs (KG) in providing valuable external knowledge to improve recommendation systems (RS). A knowledge graph is capable of encoding high-order relations that…

Graph Contrastive Learning (GCL) has emerged as a powerful paradigm for training Graph Neural Networks (GNNs) in the absence of task-specific labels. However, its scalability on large-scale graphs is hindered by the intensive message…

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Advancements in neural machinery have led to a wide range of algorithmic solutions for molecular property prediction. Two classes of models in particular have yielded promising results: neural networks applied to computed molecular…

Graph representation learning has now become the de facto standard when handling graph-structured data, with the framework of message-passing graph neural networks (MPNN) being the most prevailing algorithmic tool. Despite its popularity,…

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…

The rapid expansion of genomic sequence data calls for new methods to achieve robust sequence representations. Existing techniques often neglect intricate structural details, emphasizing mainly contextual information. To address this, we…

Heterogeneous graph neural network (HGNN) is a very popular technique for the modeling and analysis of heterogeneous graphs. Most existing HGNN-based approaches are supervised or semi-supervised learning methods requiring graphs to be…

Traditional Graph Neural Network (GNN), as a graph representation learning method, is constrained by label information. However, Graph Contrastive Learning (GCL) methods, which tackle the label problem effectively, mainly focus on the…

Graph representation learning (GRL) makes considerable progress recently, which encodes graphs with topological structures into low-dimensional embeddings. Meanwhile, the time-consuming and costly process of annotating graph labels manually…

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…

Molecular property prediction (e.g., energy) is an essential problem in chemistry and biology. Unfortunately, many supervised learning methods usually suffer from the problem of scarce labeled molecules in the chemical space, where such…

Explainable Graph Neural Networks (GNNs) have been developed and applied to drug-protein binding prediction to identify the key chemical structures in a drug that have active interactions with the target proteins. However, the key…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs)…