Related papers: E(n)-equivariant Graph Neural Cellular Automata

We propose Lattice gauge equivariant Convolutional Neural Networks (L-CNNs) for generic machine learning applications on lattice gauge theoretical problems. At the heart of this network structure is a novel convolutional layer that…

Graph convolutional neural networks (GCNs) generalize tradition convolutional neural networks (CNNs) from low-dimensional regular graphs (e.g., image) to high dimensional irregular graphs (e.g., text documents on word embeddings). Due to…

Graph neural networks (GNNs) have been widely used in representation learning on graphs and achieved state-of-the-art performance in tasks such as node classification and link prediction. However, most existing GNNs are designed to learn…

Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a…

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…

The expressivity of Graph Neural Networks (GNNs) has been studied broadly in recent years to reveal the design principles for more powerful GNNs. Graph canonization is known as a typical approach to distinguish non-isomorphic graphs, yet…

Graph Gaussian Processes (GGPs) provide a data-efficient solution on graph structured domains. Existing approaches have focused on static structures, whereas many real graph data represent a dynamic structure, limiting the applications of…

Many graph algorithms can be viewed as sets of rules that are iteratively applied, with the number of iterations dependent on the size and complexity of the input graph. Existing machine learning architectures often struggle to represent…

Graph Neural Networks (GNNs) extend basic Neural Networks (NNs) by additionally making use of graph structure based on the relational inductive bias (edge bias), rather than treating the nodes as collections of independent and identically…

Many scientific problems require to process data in the form of geometric graphs. Unlike generic graph data, geometric graphs exhibit symmetries of translations, rotations, and/or reflections. Researchers have leveraged such inductive bias…

Graph representation learning resurges as a trending research subject owing to the widespread use of deep learning for Euclidean data, which inspire various creative designs of neural networks in the non-Euclidean domain, particularly…

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…

Graph neural networks (GNNs) have become a core paradigm for learning on relational data. In materials science, equivariant GNNs (EGNNs) have emerged as a compelling backbone for crystalline-structure prediction, owing to their ability to…

In the evolving field of psychopathology, the accurate assessment and forecasting of data derived from Ecological Momentary Assessment (EMA) is crucial. EMA offers contextually-rich psychopathological measurements over time, that…

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…

Graph Neural Networks (GNNs) are powerful to learn the representation of graph-structured data. Most of the GNNs use the message-passing scheme, where the embedding of a node is iteratively updated by aggregating the information of its…

Non-local self-similarity is well-known to be an effective prior for the image denoising problem. However, little work has been done to incorporate it in convolutional neural networks, which surpass non-local model-based methods despite…

Graph processes model a number of important problems such as identifying the epicenter of an earthquake or predicting weather. In this paper, we propose a Graph Convolutional Recurrent Neural Network (GCRNN) architecture specifically…

Graph-based modeling plays a fundamental role in many areas of computer science. In this paper, we introduce systems of graph formulas with variables for specifying graph properties; this notion generalizes the graph formulas introduced in…

This paper builds on the connection between graph neural networks and traditional dynamical systems. We propose continuous graph neural networks (CGNN), which generalise existing graph neural networks with discrete dynamics in that they can…