相关论文: E(n) Equivariant Message Passing Simplicial Networ…

Neural networks that are equivariant to rotations, translations, reflections, and permutations on n-dimensional geometric space have shown promise in physical modeling for tasks such as accurately but inexpensively modeling complex…

Message-passing graph neural networks (MPNNs) and structural features (SFs) are cornerstones for the link prediction task. However, as a common and intuitive mode of understanding, the potential of visual perception has been overlooked in…

Subgraph GNNs enhance message-passing GNNs expressivity by representing graphs as sets of subgraphs, demonstrating impressive performance across various tasks. However, their scalability is hindered by the need to process large numbers of…

Equivariant Graph Neural Networks (GNNs) have demonstrated significant success across various applications. To achieve completeness -- that is, the universal approximation property over the space of equivariant functions -- the network must…

Message-passing graph neural networks (MPNNs) emerged as powerful tools for processing graph-structured input. However, they operate on a fixed input graph structure, ignoring potential noise and missing information. Furthermore, their…

Many real-world phenomena can be modeled as a graph, making them extremely valuable due to their ubiquitous presence. GNNs excel at capturing those relationships and patterns within these graphs, enabling effective learning and prediction…

Graph neural networks (GNNs) have become the standard learning architectures for graphs. GNNs have been applied to numerous domains ranging from quantum chemistry, recommender systems to knowledge graphs and natural language processing. A…

A common approach to define convolutions on meshes is to interpret them as a graph and apply graph convolutional networks (GCNs). Such GCNs utilize isotropic kernels and are therefore insensitive to the relative orientation of vertices and…

Graph neural networks (GNNs) are commonly divided into message-passing neural networks (MPNNs) and spectral graph neural networks, reflecting two largely separate research traditions in machine learning and signal processing. This paper…

The Symmetric group $S_{n}$ manifests itself in large classes of quantum systems as the invariance of certain characteristics of a quantum state with respect to permuting the qubits. The subgroups of $S_{n}$ arise, among many other…

Heterogeneous graph neural networks (HGNNs) have powerful capability to embed rich structural and semantic information of a heterogeneous graph into node representations. Existing HGNNs inherit many mechanisms from graph neural networks…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

The mechanism of message passing in graph neural networks (GNNs) is still mysterious. Apart from convolutional neural networks, no theoretical origin for GNNs has been proposed. To our surprise, message passing can be best understood in…

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the…

Recently, machine learning, particularly message-passing graph neural networks (MPNNs), has gained traction in enhancing exact optimization algorithms. For example, MPNNs speed up solving mixed-integer optimization problems by imitating…

This work proposes a geometric insight into equivariant message passing on Riemannian manifolds. As previously proposed, numerical features on Riemannian manifolds are represented as coordinate-independent feature fields on the manifold. To…

Deploying graph neural networks (GNNs) on whole-graph classification or regression tasks is known to be challenging: it often requires computing node features that are mindful of both local interactions in their neighbourhood and the global…

Message Passing Neural Networks (MPNNs) are a common type of Graph Neural Network (GNN), in which each node's representation is computed recursively by aggregating representations (messages) from its immediate neighbors akin to a…

Neural Functional Networks (NFNs) have gained increasing interest due to their wide range of applications, including extracting information from implicit representations of data, editing network weights, and evaluating policies. A key…

Invariant models, one important class of geometric deep learning models, are capable of generating meaningful geometric representations by leveraging informative geometric features in point clouds. These models are characterized by their…