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Graph neural networks (GNNs) are widely used for modelling graph-structured data in numerous applications. However, with their inherently finite aggregation layers, existing GNN models may not be able to effectively capture long-range…
Graph Convolutional Neural Networks (GCNNs) are the most recent exciting advancement in deep learning field and their applications are quickly spreading in multi-cross-domains including bioinformatics, chemoinformatics, social networks,…
In recent years, deep neural networks (DNNs) have known an important rise in popularity. However, although they are state-of-the-art in many machine learning challenges, they still suffer from several limitations. For example, DNNs require…
Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As…
Graph-based data present unique challenges and opportunities for machine learning. Graph Neural Networks (GNNs), and especially those algorithms that capture graph topology through message passing for neighborhood aggregation, have been a…
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…
Graph neural networks (GNN) has been successfully applied to operate on the graph-structured data. Given a specific scenario, rich human expertise and tremendous laborious trials are usually required to identify a suitable GNN architecture.…
Convolutional neural networks (CNNs) allow for parameter sharing and translational equivariance by using convolutional kernels in their linear layers. By restricting these kernels to be SO(3)-steerable, CNNs can further improve parameter…
Conformal symmetries, i.e.\ coordinate transformations that preserve angles, play a key role in many fields, including physics, mathematics, computer vision and (geometric) machine learning. Here we build a neural network that is…
Graph Neural Networks (GNNs) have emerged as powerful tools for analyzing and learning representations from graph-structured data. A crucial prerequisite for the outstanding performance of GNNs is the availability of complete graph…
Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…
We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…
Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…
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…
Towards developing effective and efficient brain-computer interface (BCI) systems, precise decoding of brain activity measured by electroencephalogram (EEG), is highly demanded. Traditional works classify EEG signals without considering the…
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…
Graph Neural Networks (GNNs) are deep learning models that take graph data as inputs, and they are applied to various tasks such as traffic prediction and molecular property prediction. However, owing to the complexity of the GNNs, it has…
Graph Neural Networks (GNNs) are powerful deep learning models to generate node embeddings on graphs. When applying deep GNNs on large graphs, it is still challenging to perform training in an efficient and scalable way. We propose a novel…
Representing and reasoning about 3D structures of macromolecules is emerging as a distinct challenge in machine learning. Here, we extend recent work on geometric vector perceptrons and apply equivariant graph neural networks to a wide…
Graph Neural Networks (GNNs) are often used for tasks involving the 3D geometry of a given graph, such as molecular dynamics simulation. While incorporating Euclidean distance into Message Passing Neural Networks (referred to as Vanilla…