Related papers: A Roadmap for Applying Graph Neural Networks to Nu…
Graph Neural Networks (GNNs) rely on the graph structure to define an aggregation strategy where each node updates its representation by combining information from its neighbours. A known limitation of GNNs is that, as the number of layers…
Learning from graph-structured data is an important task in machine learning and artificial intelligence, for which Graph Neural Networks (GNNs) have shown great promise. Motivated by recent advances in geometric representation learning, we…
Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…
Graph Convolutional Neural Networks (GCNNs) extend classical CNNs to graph data domain, such as brain networks, social networks and 3D point clouds. It is critical to identify an appropriate graph for the subsequent graph convolution.…
Graph Neural Networks (GNNs) extend the success of neural networks to graph-structured data by accounting for their intrinsic geometry. While extensive research has been done on developing GNN models with superior performance according to a…
Recently Graph Neural Network (GNN) has been applied successfully to various NLP tasks that require reasoning, such as multi-hop machine reading comprehension. In this paper, we consider a novel case where reasoning is needed over graphs…
Graph Neural Networks (GNNs) have proven to be useful for many different practical applications. However, many existing GNN models have implicitly assumed homophily among the nodes connected in the graph, and therefore have largely…
Data-centric methods have shown great potential in understanding and predicting spatiotemporal dynamics, enabling better design and control of the object system. However, deep learning models often lack interpretability, fail to obey…
Here we present a machine learning framework and model implementation that can learn to simulate a wide variety of challenging physical domains, involving fluids, rigid solids, and deformable materials interacting with one another. Our…
Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…
Graph Neural Networks (GNNs) is an architecture for structural data, and has been adopted in a mass of tasks and achieved fabulous results, such as link prediction, node classification, graph classification and so on. Generally, for a…
Graph Neural Networks (GNNs) have made significant advances on several fundamental inference tasks. As a result, there is a surge of interest in using these models for making potentially important decisions in high-regret applications.…
We introduce the framework of continuous-depth graph neural networks (GNNs). Neural graph differential equations (Neural GDEs) are formalized as the counterpart to GNNs where the input-output relationship is determined by a continuum of GNN…
Devising and analyzing learning models for spatiotemporal network data is of importance for tasks including forecasting, anomaly detection, and multi-agent coordination, among others. Graph Convolutional Neural Networks (GCNNs) are an…
Neural-symbolic computing has now become the subject of interest of both academic and industry research laboratories. Graph Neural Networks (GNN) have been widely used in relational and symbolic domains, with widespread application of GNNs…
Link prediction is a fundamental task in graph learning, inherently shaped by the topology of the graph. While traditional heuristics are grounded in graph topology, they encounter challenges in generalizing across diverse graphs. Recent…
Modeling multivariate time series has long been a subject that has attracted researchers from a diverse range of fields including economics, finance, and traffic. A basic assumption behind multivariate time series forecasting is that its…
Graph-structured data is ubiquitous throughout natural and social sciences, and Graph Neural Networks (GNNs) have recently been shown to be effective at solving prediction and inference problems on graph data. In this paper, we propose and…
Sparse matrix computations are ubiquitous in scientific computing. With the recent interest in scientific machine learning, it is natural to ask how sparse matrix computations can leverage neural networks (NN). Unfortunately, multi-layer…
Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…