相关论文: ChiENN: Embracing Molecular Chirality with Graph N…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As…

Graph Neural Network (GNN) is a popular architecture for the analysis of chemical molecules, and it has numerous applications in material and medicinal science. Current lines of GNNs developed for molecular analysis, however, do not fit…

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) are deep learning models that take graph data as inputs, and they are applied to various tasks such as traffic prediction and molecular property prediction. However, owing to the complexity of the GNNs, it has…

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

Graph neural networks (GNNs) have been used extensively for addressing problems in drug design and discovery. Both ligand and target molecules are represented as graphs with node and edge features encoding information about atomic elements…

Graph Neural Networks (GNNs) have emerged as an efficient alternative to convolutional approaches for vision tasks such as image classification, leveraging patch-based representations instead of raw pixels. These methods construct graphs…

Molecular property prediction is of crucial importance in many disciplines such as drug discovery, molecular biology, or material and process design. The frequently employed quantitative structure-property/activity relationships…

Uncertainty quantification is essential for deploying reliable Graph Neural Networks (GNNs), where existing approaches primarily rely on Bayesian inference or ensembles. In this paper, we introduce the first credal graph neural networks…

Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy.…

Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds…

Gigapixel medical images provide massive data, both morphological textures and spatial information, to be mined. Due to the large data scale in histology, deep learning methods play an increasingly significant role as feature extractors.…

While convolutional neural networks (CNNs) have recently made great strides in supervised classification of data structured on a grid (e.g. images composed of pixel grids), in several interesting datasets, the relations between features can…

Graph Neural Networks (GNNs) demonstrate their significance by effectively modeling complex interrelationships within graph-structured data. To enhance the credibility and robustness of GNNs, it becomes exceptionally crucial to bolster…

Graph neural networks (GNNs) learn the representation of graph-structured data, and their expressiveness can be further enhanced by inferring node relations for propagation. Attention-based GNNs infer neighbor importance to manipulate the…

Recent years have seen the vast potential of Graph Neural Networks (GNN) in many fields where data is structured as graphs (e.g., chemistry, recommender systems). In particular, GNNs are becoming increasingly popular in the field of…

Deep learning's performance has been extensively recognized recently. Graph neural networks (GNNs) are designed to deal with graph-structural data that classical deep learning does not easily manage. Since most GNNs were created using…

Graph neural networks (GNN) have shown outstanding applications in many fields where data is fundamentally represented as graphs (e.g., chemistry, biology, recommendation systems). In this vein, communication networks comprise many…

Graph learning is currently dominated by graph kernels, which, while powerful, suffer some significant limitations. Convolutional Neural Networks (CNNs) offer a very appealing alternative, but processing graphs with CNNs is not trivial. To…