相关论文: Graph neural networks informed locally by thermody…

Simulation of the dynamics of physical systems is essential to the development of both science and engineering. Recently there is an increasing interest in learning to simulate the dynamics of physical systems using neural networks.…

We introduce graphcodes, a novel multi-scale summary of the topological properties of a dataset that is based on the well-established theory of persistent homology. Graphcodes handle datasets that are filtered along two real-valued scale…

Network (or graph) sparsification compresses a graph by removing inessential edges. By reducing the data volume, it accelerates or even facilitates many downstream analyses. Still, the accuracy of many sparsification methods, with…

Graph Neural Networks (GNNs) rely on graph convolutions to exploit meaningful patterns in networked data. Based on matrix multiplications, convolutions incur in high computational costs leading to scalability limitations in practice. To…

Topological metrics of graphs provide a natural way to describe the prominent features of various types of networks. Graph metrics describe the structure and interplay of graph edges and have found applications in many scientific fields. In…

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by additionally making use of graph structure based on the relational inductive bias (edge bias), rather than treating the nodes as collections of independent and identically…

Artificial intelligence for graphs has achieved remarkable success in modeling complex systems, ranging from dynamic networks in biology to interacting particle systems in physics. However, the increasingly heterogeneous graph datasets call…

Machine Learning methods and, in particular, Artificial Neural Networks (ANNs) have demonstrated promising capabilities in material constitutive modeling. One of the main drawbacks of such approaches is the lack of a rigorous frame based on…

Recent works on representation learning for graph structured data predominantly focus on learning distributed representations of graph substructures such as nodes and subgraphs. However, many graph analytics tasks such as graph…

The application of graph neural networks (GNNs) to the domain of electrical power grids has high potential impact on smart grid monitoring. Even though there is a natural correspondence of power flow to message-passing in GNNs, their…

Graph attention networks learn neighbor importance through data-dependent coefficients, but standard layers lack explicit control over unreliable feature dimensions and use fixed sharpness of attention coefficient distributions. This paper…

We introduce a flexible setup allowing for a neural network to learn both its size and topology during the course of a standard gradient-based training. The resulting network has the structure of a graph tailored to the particular learning…

Graphs neural networks (GNNs) learn node features by aggregating and combining neighbor information, which have achieved promising performance on many graph tasks. However, GNNs are mostly treated as black-boxes and lack human intelligible…

Graph neural networks (GNNs) are a powerful tool to learn representations on graphs by iteratively aggregating features from node neighbourhoods. Many variant models have been proposed, but there is limited understanding on both how to…

We present a graph bisection and partitioning algorithm based on graph neural networks. For each node in the graph, the network outputs probabilities for each of the partitions. The graph neural network consists of two modules: an embedding…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

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…

Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

Neural networks for structured data like graphs have been studied extensively in recent years. To date, the bulk of research activity has focused mainly on static graphs. However, most real-world networks are dynamic since their topology…

Learning the graph topology of a complex network is challenging due to limited data availability and imprecise data models. A common remedy in existing works is to incorporate priors such as sparsity or modularity which highlight on the…