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Proteins play a vital role in biological processes and are indispensable for living organisms. Accurate representation of proteins is crucial, especially in drug development. Recently, there has been a notable increase in interest in…

Graph Neural Networks (GNNs) have become a powerful tool for modeling and analyzing data with graph structures. The wide adoption in numerous applications underscores the value of these models. However, the complexity of these methods often…

Graph Neural Networks (GNNs) are neural models that leverage the dependency structure in graphical data via message passing among the graph nodes. GNNs have emerged as pivotal architectures in analyzing graph-structured data, and their…

Graph neural networks (GNNs) have recently achieved state-of-the-art performance in many graph-based applications. Despite the high expressive power, they typically need to perform an expensive recursive neighborhood expansion in multiple…

With the rapid deployment of graph neural networks (GNNs) based techniques into a wide range of applications such as link prediction, node classification, and graph classification the explainability of GNNs has become an indispensable…

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…

Interpretability has emerged as a crucial aspect of building trust in machine learning systems, aimed at providing insights into the working of complex neural networks that are otherwise opaque to a user. There are a plethora of existing…

Graph neural network (GNN) pre-training methods have been proposed to enhance the power of GNNs. Specifically, a GNN is first pre-trained on a large-scale unlabeled graph and then fine-tuned on a separate small labeled graph for downstream…

Graph neural networks (GNNs) have been widely used in graph-structured data computation, showing promising performance in various applications such as node classification, link prediction, and network recommendation. Existing works mainly…

Explaining machine learning models is an important and increasingly popular area of research interest. The Shapley value from game theory has been proposed as a prime approach to compute feature importance towards model predictions on…

Finding the biomarkers associated with ASD is helpful for understanding the underlying roots of the disorder and can lead to earlier diagnosis and more targeted treatment. A promising approach to identify biomarkers is using Graph Neural…

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

Distinguishing the automorphic equivalence of nodes in a graph plays an essential role in many scientific domains, e.g., computational biologist and social network analysis. However, existing graph neural networks (GNNs) fail to capture…

Graph neural networks (GNNs) have shown advantages in graph-based analysis tasks. However, most existing methods have the homogeneity assumption and show poor performance on heterophilic graphs, where the linked nodes have dissimilar…

Graph Neural Networks (GNNs) have achieved notable success in the analysis of non-Euclidean data across a wide range of domains. However, their applicability is constrained by the dependence on the observed graph structure. To solve this…

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…

Similarity search is a fundamental task for exploiting information in various applications dealing with graph data, such as citation networks or knowledge graphs. While this task has been intensively approached from heuristics to graph…

Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios…

Graph Neural Networks (GNNs) have shown remarkable effectiveness in capturing abundant information in graph-structured data. However, the black-box nature of GNNs hinders users from understanding and trusting the models, thus leading to…

Graph Neural Networks (GNNs) have demonstrated remarkable efficacy in handling graph-structured data; however, they exhibit failures after deployment, which can cause severe consequences. Hence, conducting thorough testing before deployment…