Related papers: Does GNN Pretraining Help Molecular Representation…

Model pre-training on large text corpora has been demonstrated effective for various downstream applications in the NLP domain. In the graph mining domain, a similar analogy can be drawn for pre-training graph models on large graphs in the…

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) are powerful and flexible neural networks that use the naturally sparse connectivity information of the data. GNNs represent this connectivity as sparse matrices, which have lower arithmetic intensity and thus…

Self-supervised learning (SSL) plays a central role in molecular representation learning. Yet, many recent innovations in masking-based pretraining are introduced as heuristics and lack principled evaluation, obscuring which design choices…

Graph neural networks (GNNs) work well when the graph structure is provided. However, this structure may not always be available in real-world applications. One solution to this problem is to infer a task-specific latent structure and then…

Graph self-supervised learning (GSSL) has demonstrated strong potential for generating expressive graph embeddings without the need for human annotations, making it particularly valuable in domains with high labeling costs such as molecular…

Graph Neural Networks (GNNs) have enjoyed wide spread applications in graph-structured data. However, existing graph based applications commonly lack annotated data. GNNs are required to learn latent patterns from a limited amount of…

Graph Neural Networks (GNNs) are proficient in graph representation learning and achieve promising performance on versatile tasks such as node classification and link prediction. Usually, a comprehensive hyperparameter tuning is essential…

Graph Neural Networks (GNNs) are powerful tools for learning from graph-structured data, but their scalability is increasingly strained by the size of real-world graphs in domains like recommender systems, fraud detection, and molecular…

Pre-training of neural networks has recently revolutionized the field of Natural Language Processing (NLP) and has before demonstrated its effectiveness in computer vision. At the same time, advances around the detection of fake news were…

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,…

Graph neural network (GNN) explanations have largely been facilitated through post-hoc introspection. While this has been deemed successful, many post-hoc explanation methods have been shown to fail in capturing a model's learned…

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…

Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…

Graph neural networks (GNNs) are powerful tools for learning from graph data and are widely used in various applications such as social network recommendation, fraud detection, and graph search. The graphs in these applications are…

Molecular dynamics (MD) simulations are a central tool in science and engineering enabling the study of dynamical behavior and the link between microscopic structure and macroscopic function. Their high computational cost, however, has…

Foundation Models (FMs) serve as a general class for the development of artificial intelligence systems, offering broad potential for generalization across a spectrum of downstream tasks. Despite extensive research into self-supervised…

Graph Neural Networks (GNNs) are a new and increasingly popular family of deep neural network architectures to perform learning on graphs. Training them efficiently is challenging due to the irregular nature of graph data. The problem…

Graph Neural Networks (GNNs) have gained popularity in various learning tasks, with successful applications in fields like molecular biology, transportation systems, and electrical grids. These fields naturally use graph data, benefiting…

Graph Neural Networks (GNNs) have achieved tremendous success in a variety of real-world applications by relying on the fixed graph data as input. However, the initial input graph might not be optimal in terms of specific downstream tasks,…