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Geometric deep learning has been revolutionizing the molecular modeling field. Despite the state-of-the-art neural network models are approaching ab initio accuracy for molecular property prediction, their applications, such as drug…

Deep graph neural networks (GNNs) have been shown to be expressive for modeling graph-structured data. Nevertheless, the over-stacked architecture of deep graph models makes it difficult to deploy and rapidly test on mobile or embedded…

Learning from graph-structured data is an important task in machine learning and artificial intelligence, for which Graph Neural Networks (GNNs) have shown great promise. Motivated by recent advances in geometric representation learning, we…

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…

Graph Neural Networks (GNNs) are a form of deep learning that enable a wide range of machine learning applications on graph-structured data. The learning of GNNs, however, is known to pose challenges for memory-constrained devices such as…

Graph neural networks (GNN) have shown great success in learning from graph-structured data. They are widely used in various applications, such as recommendation, fraud detection, and search. In these domains, the graphs are typically large…

Graph generation is a crucial task in many fields, including network science and bioinformatics, as it enables the creation of synthetic graphs that mimic the properties of real-world networks for various applications. Graph Generative…

Graph Neural Networks (GNNs) have shown remarkable success in learning from graph-structured data. However, their application to directed graphs (digraphs) presents unique challenges, primarily due to the inherent asymmetry in node…

Learning representations on Grassmann manifolds is popular in quite a few visual recognition tasks. In order to enable deep learning on Grassmann manifolds, this paper proposes a deep network architecture by generalizing the Euclidean…

Graph Neural Networks (GNNs) are a popular technique for modelling graph-structured data and computing node-level representations via aggregation of information from the neighborhood of each node. However, this aggregation implies an…

Deep Learning (DL) has attracted a lot of attention for its ability to reach state-of-the-art performance in many machine learning tasks. The core principle of DL methods consists in training composite architectures in an end-to-end…

Deep Graph Networks (DGNs) currently dominate the research landscape of learning from graphs, due to their efficiency and ability to implement an adaptive message-passing scheme between the nodes. However, DGNs are typically limited in…

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…

Matrix completion models are among the most common formulations of recommender systems. Recent works have showed a boost of performance of these techniques when introducing the pairwise relationships between users/items in the form of…

Deep Neural Networks (DNNs) are widely used for their ability to effectively approximate large classes of functions. This flexibility, however, makes the strict enforcement of constraints on DNNs an open problem. Here we present a framework…

Graph Neural Networks (GNNs) have demonstrated impressive capabilities in modeling graph-structured data, while Spiking Neural Networks (SNNs) offer high energy efficiency through sparse, event-driven computation. However, existing spiking…

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…

Deep learning has revolutionized many machine learning tasks in recent years, ranging from image classification and video processing to speech recognition and natural language understanding. The data in these tasks are typically represented…

Recent methods in geometric deep learning have introduced various neural networks to operate over data that lie on Riemannian manifolds. Such networks are often necessary to learn well over graphs with a hierarchical structure or to learn…

Deep Reinforcement Learning (DRL) has shown a dramatic improvement in decision-making and automated control problems. Consequently, DRL represents a promising technique to efficiently solve many relevant optimization problems (e.g.,…