Related papers: Equivariant Neural Operator Learning with Graphon …
Training a Convolutional Neural Network (CNN) to be robust against rotation has mostly been done with data augmentation. In this paper, another progressive vision of research direction is highlighted to encourage less dependence on data…
We introduce a novel architecture for graph networks which is equivariant to any transformation in the coordinate embeddings that preserves the distance between neighbouring nodes. In particular, it is equivariant to the Euclidean and…
Modeling the complex three-dimensional (3D) dynamics of relational systems is an important problem in the natural sciences, with applications ranging from molecular simulations to particle mechanics. Machine learning methods have achieved…
This paper introduces a new model to learn graph neural networks equivariant to rotations, translations, reflections and permutations called E(n)-Equivariant Graph Neural Networks (EGNNs). In contrast with existing methods, our work does…
Graphs are one of the most important data structures for representing pairwise relations between objects. Specifically, a graph embedded in a Euclidean space is essential to solving real problems, such as physical simulations. A crucial…
Recently, graph Convolutional Neural Networks (graph CNNs) have been widely used for graph data representation and semi-supervised learning tasks. However, existing graph CNNs generally use a fixed graph which may be not optimal for…
We present a SE(3)-equivariant graph neural network (GNN) approach that directly predicting the formation factor and effective permeability from micro-CT images. FFT solvers are established to compute both the formation factor and effective…
Recently, graph convolutional network (GCN) has been widely used for semi-supervised classification and deep feature representation on graph-structured data. However, existing GCN generally fails to consider the local invariance constraint…
We present the Topology Transformation Equivariant Representation learning, a general paradigm of self-supervised learning for node representations of graph data to enable the wide applicability of Graph Convolutional Neural Networks…
Recent advances in Graph Convolutional Neural Networks (GCNNs) have shown their efficiency for non-Euclidean data on graphs, which often require a large amount of labeled data with high cost. It it thus critical to learn graph feature…
Designing effective graph neural networks (GNNs) with message passing has two fundamental challenges, i.e., determining optimal message-passing pathways and designing local aggregators. Previous methods of designing optimal pathways are…
Graphons are continuous models that represent the structure of graphs and allow the generation of graphs of varying sizes. We propose Scalable Implicit Graphon Learning (SIGL), a scalable method that combines implicit neural representations…
Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…
Molecular interactions often involve high-order relationships that cannot be fully captured by traditional graph-based models limited to pairwise connections. Hypergraphs naturally extend graphs by enabling multi-way interactions, making…
Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However,…
Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…
Analyzing scalar and vector fields on the sphere, such as temperature or wind speed and direction on Earth, is a difficult task. Models should respect both the rotational symmetries of the sphere and the inherent symmetries of the vector…
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…
We focus on graph-to-sequence learning, which can be framed as transducing graph structures to sequences for text generation. To capture structural information associated with graphs, we investigate the problem of encoding graphs using…
Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the…