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Tensors are a fundamental data structure for many scientific contexts, such as time series analysis, materials science, and physics, among many others. Improving our ability to produce and handle tensors is essential to efficiently address…

Deep learning for predicting the electronic-structure Hamiltonian of quantum systems necessitates satisfying the covariance laws, among which achieving SO(3)-equivariance without sacrificing the non-linear expressive capability of networks…

Geometric graph neural networks (GNNs) that respect E(3) symmetries have achieved strong performance on small molecule modeling, but they face scalability and expressiveness challenges when applied to large biomolecules such as RNA and…

Recent equivariant models have shown significant progress in not just chemical property prediction, but as surrogates for dynamical simulations of molecules and materials. Many of the top performing models in this category are built within…

We establish connections between the Transformer architecture, originally introduced for natural language processing, and Graph Neural Networks (GNNs) for representation learning on graphs. We show how Transformers can be viewed as message…

Message-passing has proved to be an effective way to design graph neural networks, as it is able to leverage both permutation equivariance and an inductive bias towards learning local structures in order to achieve good generalization.…

Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules as attributed graphs and employ graph neural networks (GNN)…

Graph neural networks (GNNs) have shown considerable promise in computational chemistry. However, the limited availability of molecular data raises concerns regarding GNNs' ability to effectively capture the fundamental principles of…

The representation learning on textual graph is to generate low-dimensional embeddings for the nodes based on the individual textual features and the neighbourhood information. Recent breakthroughs on pretrained language models and graph…

Recently, graph neural networks (GNNs) have become an important and active research direction in deep learning. It is worth noting that most of the existing GNN-based methods learn graph representations within the Euclidean vector space.…

This paper proposes a convolution structure for learning SE(3)-equivariant features from 3D point clouds. It can be viewed as an equivariant version of kernel point convolutions (KPConv), a widely used convolution form to process point…

This paper proposes a set of rules to revise various neural networks for 3D point cloud processing to rotation-equivariant quaternion neural networks (REQNNs). We find that when a neural network uses quaternion features under certain…

Graph Neural Networks (GNNs) have emerged as powerful tools for learning representations of graph-structured data. In addition to real-valued GNNs, quaternion GNNs also perform well on tasks on graph-structured data. With the aim of…

The translation equivariance of convolutions can make convolutional neural networks translation equivariant or invariant. Equivariance to other transformations (e.g. rotations, affine transformations, scalings) may also be desirable as soon…

Quantum Graph Neural Networks (QGNNs) offer a promising approach to combining quantum computing with graph-structured data processing. While classical Graph Neural Networks (GNNs) are scalable and robust, existing QGNNs often lack…

Graph Neural Networks (GNNs), neural network architectures targeted to learning representations of graphs, have become a popular learning model for prediction tasks on nodes, graphs and configurations of points, with wide success in…

Group equivariant and steerable convolutional neural networks (regular and steerable G-CNNs) have recently emerged as a very effective model class for learning from signal data such as 2D and 3D images, video, and other data where…

Subgraph GNNs are a recent class of expressive Graph Neural Networks (GNNs) which model graphs as collections of subgraphs. So far, the design space of possible Subgraph GNN architectures as well as their basic theoretical properties are…

Graph processes exhibit a temporal structure determined by the sequence index and and a spatial structure determined by the graph support. To learn from graph processes, an information processing architecture must then be able to exploit…

Many applications in traffic, civil engineering, or electrical engineering revolve around edge-level signals. Such signals can be categorized as inherently directed, for example, the water flow in a pipe network, and undirected, like the…