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Graph neural networks (GNNs) have drawn increasing attention in recent years and achieved remarkable performance in many graph-based tasks, especially in semi-supervised learning on graphs. However, most existing GNNs are based on the…

In this paper, we review recent developments and the role of Graph Neural Networks (GNNs) in computational drug discovery, including molecule generation, molecular property prediction, and drug-drug interaction prediction. By summarizing…

Graph Nerual Networks (GNNs) are effective models in graph embedding. It extracts shallow features and neighborhood information by aggregating neighbor information to learn the embedding representation of different nodes. However, the local…

Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack…

Incorporating Euclidean symmetries (e.g. rotation equivariance) as inductive biases into graph neural networks has improved their generalization ability and data efficiency in unbounded physical dynamics modeling. However, in various…

Graph Neural Networks (GNNs) have become powerful tools for learning from graph-structured data, finding applications across diverse domains. However, as graph sizes and connectivity increase, standard GNN training methods face significant…

Graph Neural Networks (GNNs) are a class of neural networks designed to extract information from the graphical structure of data. Graph Convolutional Networks (GCNs) are a widely used type of GNN for transductive graph learning problems…

Graph neural networks (GNNs) are designed to extract latent patterns from graph-structured data, making them particularly well suited for crystal representation learning. Here, we propose a GNN model tailored for estimating electronic…

Convolutional neural networks (CNN) have been frequently used to extract subject-invariant features from electroencephalogram (EEG) for classification tasks. This approach holds the underlying assumption that electrodes are equidistant…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning representations of graph-structured data. In addition to real-valued GNNs, quaternion GNNs also perform well on tasks on graph-structured data. With the aim of…

The integration of Graph Neural Networks (GNNs) and Neural Ordinary and Partial Differential Equations has been extensively studied in recent years. GNN architectures powered by neural differential equations allow us to reason about their…

Most existing neural networks for learning graphs address permutation invariance by conceiving of the network as a message passing scheme, where each node sums the feature vectors coming from its neighbors. We argue that this imposes a…

CoVariance Neural Networks (VNNs) perform convolutions on the graph determined by the covariance matrix of the data, which enables expressive and stable covariance-based learning. However, covariance matrices are typically dense, fail to…

Cancer is the second leading cause of death, with chemotherapy as one of the primary forms of treatment. As a result, researchers are turning to drug combination therapy to decrease drug resistance and increase efficacy. Current methods of…

Graph Neural Networks (GNNs) address two key challenges in applying deep learning to graph-structured data: they handle varying size input graphs and ensure invariance under graph isomorphism. While GNNs have demonstrated broad…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

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 Networks (GNNs) have emerged as the de facto standard for modeling graph data, with attention mechanisms and transformers significantly enhancing their performance on graph-based tasks. Despite these advancements, the…

Graph Neural Networks (GNNs) have shown remarkable success in learning from graph-structured data. However, their application to directed graphs (digraphs) presents unique challenges, primarily due to the inherent asymmetry in node…

Currently there exists rather promising new trend in machine leaning (ML) based on the relationship between neural networks (NN) and Gaussian processes (GP), including many related subtopics, e.g., signal propagation in NNs, theoretical…