相关论文: Equivariant Neural Network for Factor Graphs

This paper studies faithful explanations for Graph Neural Networks (GNNs). First, we provide a new and general method for formally characterizing the faithfulness of explanations for GNNs. It applies to existing explanation methods,…

Despite their widespread success in various domains, Transformer networks have yet to perform well across datasets in the domain of 3D atomistic graphs such as molecules even when 3D-related inductive biases like translational invariance…

The development and evaluation of graph neural networks (GNNs) generally follow the independent and identically distributed (i.i.d.) assumption. Yet this assumption is often untenable in practice due to the uncontrollable data generation…

Accurately simulating soft tissue deformation is crucial for surgical training, pre-operative planning, and real-time haptic feedback systems. While physics-based models such as the finite element method (FEM) provide high-fidelity results,…

\textit{Graph neural networks} (GNNs) are effective models for many dynamical systems consisting of entities and relations. Although most GNN applications assume a single type of entity and relation, many situations involve multiple types…

The effectiveness of neural processes (NPs) in modelling posterior prediction maps -- the mapping from data to posterior predictive distributions -- has significantly improved since their inception. This improvement can be attributed to two…

Lots of learning tasks require dealing with graph data which contains rich relation information among elements. Modeling physics systems, learning molecular fingerprints, predicting protein interface, and classifying diseases demand a model…

This work focuses on training graph foundation models (GFMs) that have strong generalization ability in graph-level tasks such as graph classification. Effective GFM training requires capturing information consistent across different…

Graph neural networks (GNNs) find applications in various domains such as computational biology, natural language processing, and computer security. Owing to their popularity, there is an increasing need to explain GNN predictions since…

Semi-supervised node classification on graphs is an important research problem, with many real-world applications in information retrieval such as content classification on a social network and query intent classification on an e-commerce…

Many problems in computer vision and machine learning can be cast as learning on hypergraphs that represent higher-order relations. Recent approaches for hypergraph learning extend graph neural networks based on message passing, which is…

Message-passing neural networks (MPNNs) are a powerful framework for learning representations of graph-structured domains. However, weights in MPNNs act on features only, limiting their ability to capture structural patterns. We introduce a…

Graph neural networks (GNNs) are gaining increasing popularity as a promising approach to machine learning on graphs. Unlike traditional graph workloads where each vertex/edge is associated with a scalar, GNNs attach a feature tensor to…

In domains with interdependent data, such as graphs, quantifying the epistemic uncertainty of a Graph Neural Network (GNN) is challenging as uncertainty can arise at different structural scales. Existing techniques neglect this issue or…

This paper introduces a generative model equivariant to Euclidean symmetries: E(n) Equivariant Normalizing Flows (E-NFs). To construct E-NFs, we take the discriminative E(n) graph neural networks and integrate them as a differential…

Graph neural networks (GNNs) provide state-of-the-art results in a wide variety of tasks which typically involve predicting features at the vertices of a graph. They are built from layers of graph convolutions which serve as a powerful…

We propose two graph neural network layers for graphs with features in a Riemannian manifold. First, based on a manifold-valued graph diffusion equation, we construct a diffusion layer that can be applied to an arbitrary number of nodes and…

We present a simple proof for the universality of invariant and equivariant tensorized graph neural networks. Our approach considers a restricted intermediate hypothetical model named Graph Homomorphism Model to reach the universality…

A hallmark of graph neural networks is their ability to distinguish the isomorphism class of their inputs. This study derives hardness results for the classification variant of graph isomorphism in the message-passing model (MPNN). MPNN…

Graph Neural Networks (GNNs) are widely used deep learning models that learn meaningful representations from graph-structured data. Due to the finite nature of the underlying recurrent structure, current GNN methods may struggle to capture…