Related papers: Universal Invariant and Equivariant Graph Neural N…
Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…
Graph neural networks (GNNs) work remarkably well in semi-supervised node regression, yet a rigorous theory explaining when and why they succeed remains lacking. To address this gap, we study an aggregate-and-readout model that encompasses…
We aim to deepen the theoretical understanding of Graph Neural Networks (GNNs) on large graphs, with a focus on their expressive power. Existing analyses relate this notion to the graph isomorphism problem, which is mostly relevant for…
Graph-structured data are pervasive in the real-world such as social networks, molecular graphs and transaction networks. Graph neural networks (GNNs) have achieved great success in representation learning on graphs, facilitating various…
Graph neural networks (GNNs) have achieved remarkable success in a variety of machine learning tasks over graph data. Existing GNNs usually rely on message passing, i.e., computing node representations by gathering information from the…
Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds…
Games such as go, chess and checkers have multiple equivalent game states, i.e. multiple board positions where symmetrical and opposite moves should be made. These equivalences are not exploited by current state of the art neural agents…
Graph neural networks (GNNs) rely on graph convolutions to extract local features from network data. These graph convolutions combine information from adjacent nodes using coefficients that are shared across all nodes. Since these…
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…
In recent years, the remarkable success of graph neural networks (GNNs) on graph-structured data has prompted a surge of methods for explaining GNN predictions. However, the state-of-the-art for GNN explainability remains in flux. Different…
The convolutional layers of standard convolutional neural networks (CNNs) are equivariant to translation. However, the convolution and fully-connected layers are not equivariant or invariant to other affine geometric transformations.…
The set of functions parameterized by a linear fully-connected neural network is a determinantal variety. We investigate the subvariety of functions that are equivariant or invariant under the action of a permutation group. Examples of such…
Graph neural networks (GNNs) have demonstrated their effectiveness in various tasks supported by their generalization capabilities. However, the current analysis of GNN generalization relies on the assumption that training and testing data…
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…
Message passing Graph Neural Networks (GNNs) are known to be limited in expressive power by the 1-WL color-refinement test for graph isomorphism. Other more expressive models either are computationally expensive or need preprocessing to…
Graph Neural Networks (GNNs) have emerged as a dominant approach in graph representation learning, yet they often struggle to capture consistent similarity relationships among graphs. While graph kernel methods such as the Weisfeiler-Lehman…
Despite the celebrated popularity of Graph Neural Networks (GNNs) across numerous applications, the ability of GNNs to generalize remains less explored. In this work, we propose to study the generalization of GNNs through a novel…
Recent research on graph neural networks (GNNs) has explored mechanisms for capturing local uncertainty and exploiting graph hierarchies to mitigate data sparsity and leverage structural properties. However, the synergistic integration of…
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…
In this paper, we introduce group convolutional neural networks (GCNNs) equivariant to color variation. GCNNs have been designed for a variety of geometric transformations from 2D and 3D rotation groups, to semi-groups such as scale.…