相关论文: Simulating Liquids with Graph Networks

Graph neural networks (GNNs), which learn the representation of a node by aggregating its neighbors, have become an effective computational tool in downstream applications. Over-smoothing is one of the key issues which limit the performance…

Graphs are essential representations of many real-world data such as social networks. Recent years have witnessed the increasing efforts made to extend the neural network models to graph-structured data. These methods, which are usually…

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 recently become increasingly popular due to their ability to learn complex systems of relations or interactions arising in a broad spectrum of problems ranging from biology and particle physics to social…

Graph Neural Networks (GNNs) are a new and increasingly popular family of deep neural network architectures to perform learning on graphs. Training them efficiently is challenging due to the irregular nature of graph data. The problem…

Molecular dynamics (MD) simulations are a central tool in science and engineering enabling the study of dynamical behavior and the link between microscopic structure and macroscopic function. Their high computational cost, however, has…

Graph neural networks (GNNs) build on the success of deep learning models by extending them for use in graph spaces. Transfer learning has proven extremely successful for traditional deep learning problems: resulting in faster training and…

A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning representations from structured data. Despite their growing popularity and success across various applications, GNNs encounter several challenges that limit their…

Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…

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 networks (GNNs) learn representations from network data with naturally distributed architectures, rendering them well-suited candidates for decentralized learning. Oftentimes, this decentralized graph support changes with time…

The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…

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,…

Recent developments in Machine Learning approaches for modelling physical systems have begun to mirror the past development of numerical methods in the computational sciences. In this survey, we begin by providing an example of this with…

Graph Convolutional Networks (GCNs) are known to suffer from performance degradation as the number of layers increases, which is usually attributed to over-smoothing. Despite the apparent consensus, we observe that there exists a…

Learning continuous-time dynamics on complex networks is crucial for understanding, predicting and controlling complex systems in science and engineering. However, this task is very challenging due to the combinatorial complexities in the…

Generative Flow Networks (GFlowNets, GFNs) are a generative framework for learning unnormalized probability mass functions over discrete spaces. Since their inception, GFlowNets have proven to be useful for learning generative models in…

Subsurface simulations use computational models to predict the flow of fluids (e.g., oil, water, gas) through porous media. These simulations are pivotal in industrial applications such as petroleum production, where fast and accurate…

In recent years, deep neural networks (DNNs) have known an important rise in popularity. However, although they are state-of-the-art in many machine learning challenges, they still suffer from several limitations. For example, DNNs require…