相关论文: An Implicit GNN Solver for Poisson-like problems

Molecular dynamics (MD) simulations enable the study of the motion of small and large (bio)molecules and the estimation of their conformational ensembles. The description of the environment (solvent) has thereby a large impact. Implicit…

Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

Deep neural network approaches show promise in solving partial differential equations. However, unlike traditional numerical methods, they face challenges in enforcing essential boundary conditions. The widely adopted penalty-type methods,…

Graph Neural Networks (GNNs) are a popular technique for modelling graph-structured data and computing node-level representations via aggregation of information from the neighborhood of each node. However, this aggregation implies an…

Continuum mechanics simulators, numerically solving one or more partial differential equations, are essential tools in many areas of science and engineering, but their performance often limits application in practice. Recent modern machine…

Recently, motivated by real applications, a major research direction in graph neural networks (GNNs) is to explore deeper structures. For instance, the graph connectivity is not always consistent with the label distribution (e.g., the…

In many real-world problems, there is a limited set of training data, but an abundance of unlabeled data. We propose a new method, Generative Posterior Networks (GPNs), that uses unlabeled data to estimate epistemic uncertainty in…

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…

Physics-Informed Neural Network (PINN) is a novel multi-task learning framework useful for solving physical problems modeled using differential equations (DEs) by integrating the knowledge of physics and known constraints into the…

Graph neural networks (GNNs) are widely used for modelling graph-structured data in numerous applications. However, with their inherently finite aggregation layers, existing GNN models may not be able to effectively capture long-range…

Graph Neural Networks (GNNs) are gaining extensive attention for their application in graph data. However, the black-box nature of GNNs prevents users from understanding and trusting the models, thus hampering their applicability. Whereas…

The graph neural network (GNN) has demonstrated its superior performance in various applications. The working mechanism behind it, however, remains mysterious. GNN models are designed to learn effective representations for graph-structured…

Developing models that can learn to reason is a notoriously challenging problem. We focus on reasoning in relational domains, where the use of Graph Neural Networks (GNNs) seems like a natural choice. However, previous work has shown that…

Graph processes exhibit a temporal structure determined by the sequence index and and a spatial structure determined by the graph support. To learn from graph processes, an information processing architecture must then be able to exploit…

We introduce a neural-preconditioned iterative solver for Poisson equations with mixed boundary conditions. Typical Poisson discretizations yield large, ill-conditioned linear systems. Iterative solvers can be effective for these problems,…

Classical numerical methods solve partial differential equations (PDEs) efficiently on regular meshes, but many of them become unstable on irregular domains. In practice, multiphysics interactions such as diffusion, damage, and healing…

Graph neural networks are increasingly becoming the go-to approach in various fields such as computer vision, computational biology and chemistry, where data are naturally explained by graphs. However, unlike traditional convolutional…

The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…

Graph Neural Networks (GNNs) have achieved notable success in the analysis of non-Euclidean data across a wide range of domains. However, their applicability is constrained by the dependence on the observed graph structure. To solve this…

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…