Related papers: Boundary Graph Neural Networks for 3D Simulations

Graph Neural Networks (GNNs) have emerged as a prominent research topic in the field of machine learning. Existing GNN models are commonly categorized into two types: spectral GNNs, which are designed based on polynomial graph filters, and…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

The analysis of 3D point clouds has diverse applications in robotics, vision and graphics. Processing them presents specific challenges since they are naturally sparse, can vary in spatial resolution and are typically unordered. Graph-based…

This paper introduces new methodology to triangulate dynamic Bayesian networks (DBNs) and dynamic graphical models (DGMs). While most methods to triangulate such networks use some form of constrained elimination scheme based on properties…

Geometric graph neural networks (GNNs) have emerged as powerful tools for modeling molecular geometry. However, they encounter limitations in effectively capturing long-range interactions in large molecular systems. To address this…

Sensing the fluid flow around an arbitrary geometry entails extrapolating from the physical quantities perceived at its surface in order to reconstruct the features of the surrounding fluid. This is a challenging inverse problem, yet one…

Graph neural networks (GNNs) are a class of deep models that operate on data with arbitrary topology represented as graphs. We introduce an efficient memory layer for GNNs that can jointly learn node representations and coarsen the graph.…

Modeling molecular potential energy surface is of pivotal importance in science. Graph Neural Networks have shown great success in this field. However, their message passing schemes need special designs to capture geometric information and…

We introduce Graph Neural Processes (GNP), inspired by the recent work in conditional and latent neural processes. A Graph Neural Process is defined as a Conditional Neural Process that operates on arbitrary graph data. It takes features of…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively…

Graph Neural Networks (GNNs) have become a prevailing tool for learning physical dynamics. However, they still encounter several challenges: 1) Physical laws abide by symmetry, which is a vital inductive bias accounting for model…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Recently, there have been some breakthroughs in graph analysis by applying the graph neural networks (GNNs) following a neighborhood aggregation scheme, which demonstrate outstanding performance in many tasks. However, we observe that the…

Heterogeneous graphs, comprising diverse node and edge types connected through varied relations, are ubiquitous in real-world applications. Message-passing heterogeneous graph neural networks (HGNNs) have emerged as a powerful model class…

By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…

An important challenge in robotics is understanding the interactions between robots and deformable terrains that consist of granular material. Granular flows and their interactions with rigid bodies still pose several open questions. A…

Graph processes model a number of important problems such as identifying the epicenter of an earthquake or predicting weather. In this paper, we propose a Graph Convolutional Recurrent Neural Network (GCRNN) architecture specifically…

Geometric deep learning has gained much attention in recent years due to more available data acquired from non-Euclidean domains. Some examples include point clouds for 3D models and wireless sensor networks in communications. Graphs are…

Graph neural networks (GNNs) have emerged as a versatile and efficient option for modeling the dynamic behavior of deformable materials. While GNNs generalize readily to arbitrary shapes, mesh topologies, and material parameters, existing…