相关论文: Graph neural networks for materials science and ch…

Supervised machine learning algorithms, such as graph neural networks (GNN), have successfully predicted material properties. However, the superior performance of GNN usually relies on end-to-end learning on large material datasets, which…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

This paper addresses the challenging problem of retrieval and matching of graph structured objects, and makes two key contributions. First, we demonstrate how Graph Neural Networks (GNN), which have emerged as an effective model for various…

Graph Neural Networks (GNNs) have become a central tool for learning on graph-structured data, yet their applicability to real-world systems remains limited by key challenges such as scalability, temporality, directionality, data…

Graph Neural Networks (GNNs) have attracted considerable attention and have emerged as a new promising paradigm to process graph-structured data. GNNs are usually stacked to multiple layers and the node representations in each layer are…

Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…

Graphs are an essential data structure utilized to represent relationships in real-world scenarios. Prior research has established that Graph Neural Networks (GNNs) deliver impressive outcomes in graph-centric tasks, such as link prediction…

Graph neural networks (GNNs) are emerging in chemical engineering for the end-to-end learning of physicochemical properties based on molecular graphs. A key element of GNNs is the pooling function which combines atom feature vectors into…

Deep neural networks for graphs have emerged as a powerful tool for learning on complex non-euclidean data, which is becoming increasingly common for a variety of different applications. Yet, although their potential has been widely…

Graph Neural Networks (GNNs) have become increasingly important due to their representational power and state-of-the-art predictive performance on many fundamental learning tasks. Despite this success, GNNs suffer from fairness issues that…

Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…

Graph Neural Networks (GNNs) have received a lot of interest in the recent times. From the early spectral architectures that could only operate on undirected graphs per a transductive learning paradigm to the current state of the art…

As an efficient graph analytical tool, graph neural networks (GNNs) have special properties that are particularly fit for the characteristics and requirements of wireless communications, exhibiting good potential for the advancement of…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

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 powerful tools for developing scalable, decentralized artificial intelligence in large-scale networked systems, such as wireless networks, power grids, and transportation networks. Currently, GNNs in…

Recent progress in research on Deep Graph Networks (DGNs) has led to a maturation of the domain of learning on graphs. Despite the growth of this research field, there are still important challenges that are yet unsolved. Specifically,…

Given graphs as input, Graph Neural Networks (GNNs) support the inference of nodes, edges, attributes, or graph properties. Graph Rewriting investigates the rule-based manipulation of graphs to model complex graph transformations. We…

The growing complexity of wireless systems has accelerated the move from traditional methods to learning-based solutions. Graph Neural Networks (GNNs) are especially well-suited here, since wireless networks can be naturally represented as…

Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…