Related papers: Pre-training Graph Neural Networks on Molecules by…
Graph Neural Networks (GNNs) are powerful deep learning models to generate node embeddings on graphs. When applying deep GNNs on large graphs, it is still challenging to perform training in an efficient and scalable way. We propose a novel…
Graph classification is a pivotal challenge in machine learning, especially within the realm of graph-based data, given its importance in numerous real-world applications such as social network analysis, recommendation systems, and…
Graph Neural Networks (GNNs) have shown great ability in modeling graph-structured data for various domains. However, GNNs are known as black-box models that lack interpretability. Without understanding their inner working, we cannot fully…
Graph Neural Networks (GNNs) are important across different domains, such as social network analysis and recommendation systems, due to their ability to model complex relational data. This paper introduces subgraph queries as a new task for…
While graph neural networks (GNNs) have been successful for node classification tasks and link prediction tasks in graph, learning graph-level representations still remains a challenge. For the graph-level representation, it is important to…
Graph Neural Networks (GNNs) are a promising deep learning approach for circumventing many real-world problems on graph-structured data. However, these models usually have at least one of four fundamental limitations: over-smoothing,…
Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…
While self-supervised graph pretraining techniques have shown promising results in various domains, their application still experiences challenges of limited topology learning, human knowledge dependency, and incompetent multi-level…
Graph Neural Networks (GNNs) are a predominant method for graph representation learning. However, beyond subgraph frequency estimation, their application to network motif significance-profile (SP) prediction remains under-explored, with no…
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…
Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…
Convolutional neural networks (CNNs) have achieved great success on grid-like data such as images, but face tremendous challenges in learning from more generic data such as graphs. In CNNs, the trainable local filters enable the automatic…
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…
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 widely applied to graph learning problems such as node classification. When scaling up the underlying graphs of GNNs to a larger size, we are forced to either train on the complete graph and keep the full…
Graph Neural Networks (GNNs) have revolutionized the field of graph learning by learning expressive graph representations from massive graph data. As a common pattern to train powerful GNNs, the "pre-training, adaptation" scheme first…
Graph classification aims to extract accurate information from graph-structured data for classification and is becoming more and more important in graph learning community. Although Graph Neural Networks (GNNs) have been successfully…
Graphs have become an important modeling tool for web applications, and Graph Neural Networks (GNNs) have achieved great success in graph representation learning. However, the performance of traditional GNNs heavily relies on a large amount…
Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible…
Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…