Related papers: Pre-training Graph Neural Networks on Molecules by…

Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in…

Pre-training Graph Neural Networks (GNN) via self-supervised contrastive learning has recently drawn lots of attention. However, most existing works focus on node-level contrastive learning, which cannot capture global graph structure. The…

Graph neural networks (GNNs) have extended the success of deep neural networks (DNNs) to non-Euclidean graph data, achieving ground-breaking performance on various tasks such as node classification and graph property prediction.…

How to produce expressive molecular representations is a fundamental challenge in AI-driven drug discovery. Graph neural network (GNN) has emerged as a powerful technique for modeling molecular data. However, previous supervised approaches…

We introduce Graph Concept Bottleneck (GCB) as a new paradigm for self-explainable text-attributed graph learning. GCB maps graphs into a subspace, concept bottleneck, where each concept is a meaningful phrase, and predictions are made…

Developing a new diagnostic models based on the underlying biological mechanisms rather than subjective symptoms for psychiatric disorders is an emerging consensus. Recently, machine learning-based classifiers using functional connectivity…

Graph Neural Networks (GNNs) have shown promising results on a broad spectrum of applications. Most empirical studies of GNNs directly take the observed graph as input, assuming the observed structure perfectly depicts the accurate and…

The pre-training on the graph neural network model can learn the general features of large-scale networks or networks of the same type by self-supervised methods, which allows the model to work even when node labels are missing. However,…

Recently, graph neural networks (GNNs) have been shown powerful capacity at modeling structural data. However, when adapted to downstream tasks, it usually requires abundant task-specific labeled data, which can be extremely scarce in…

Representation learning of graph-structured data is challenging because both graph structure and node features carry important information. Graph Neural Networks (GNNs) provide an expressive way to fuse information from network structure…

Drug Discovery is a fundamental and ever-evolving field of research. The design of new candidate molecules requires large amounts of time and money, and computational methods are being increasingly employed to cut these costs. Machine…

Recently, graph neural networks (GNNs) have shown its unprecedented success in many graph-related tasks. However, GNNs face the label scarcity issue as other neural networks do. Thus, recent efforts try to pre-train GNNs on a large-scale…

Graph neural networks (GNNs) have shown great power in learning on attributed graphs. However, it is still a challenge for GNNs to utilize information faraway from the source node. Moreover, general GNNs require graph attributes as input,…

Discovering distinct features and their relations from data can help us uncover valuable knowledge crucial for various tasks, e.g., classification. In neuroimaging, these features could help to understand, classify, and possibly prevent…

Graph neural networks (GNNs) are prominent for their effectiveness in processing graph data for semi-supervised node classification tasks. Most works of GNNs assume that the observed structure accurately represents the underlying node…

The human brain is the central hub of the neurobiological system, controlling behavior and cognition in complex ways. Recent advances in neuroscience and neuroimaging analysis have shown a growing interest in the interactions between brain…

Subgraph classification is an emerging field in graph representation learning where the task is to classify a group of nodes (i.e., a subgraph) within a graph. Subgraph classification has applications such as predicting the cellular…

Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect…

This paper studies semi-supervised graph classification, which is an important problem with various applications in social network analysis and bioinformatics. This problem is typically solved by using graph neural networks (GNNs), which…

Enhancing the interpretability of graph neural networks (GNNs) is crucial to ensure their safe and fair deployment. Recent work has introduced self-explainable GNNs that generate explanations as part of training, improving both faithfulness…