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The emerging paradigm of Quantum Machine Learning (QML) combines features of quantum computing and machine learning (ML). QML enables the generation and recognition of statistical data patterns that classical computers and classical ML…
By conceiving physical systems as 3D many-body point clouds, geometric graph neural networks (GNNs), such as SE(3)/E(3) equivalent GNNs, have showcased promising performance. In particular, their effective message-passing mechanics make…
Geometric deep learning is an emerging technique in Artificial Intelligence (AI) driven cheminformatics, however the unique implications of different Graph Neural Network (GNN) architectures are poorly explored, for this space. This study…
We review a novel neural network architecture called lattice gauge equivariant convolutional neural networks (L-CNNs), which can be applied to generic machine learning problems in lattice gauge theory while exactly preserving gauge…
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…
The demand for artificially generated data for the development, training and testing of new algorithms is omnipresent. Quantum computing (QC), does offer the hope that its inherent probabilistic functionality can be utilised in this field…
Using deep neural networks for identifying physics objects at the Large Hadron Collider (LHC) has become a powerful alternative approach in recent years. After successful training of deep neural networks, examining the trained networks not…
Generative adversarial networks (GANs) represent a powerful tool for classical machine learning: a generator tries to create statistics for data that mimics those of a true data set, while a discriminator tries to discriminate between the…
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…
Quantum neural networks (QNNs) leverage quantum entanglement and superposition to enable large-scale parallel linear computation, offering a potential solution to the scalability limits of classical deep learning. However, their practical…
$G$-equivariant convolutional neural networks (GCNNs) is a geometric deep learning model for data defined on a homogeneous $G$-space $\mathcal{M}$. GCNNs are designed to respect the global symmetry in $\mathcal{M}$, thereby facilitating…
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 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…
Researchers have adopted deep learning for classical discrete choice analysis as it can capture complex feature relationships and achieve higher predictive performance. However, the existing deep learning approaches cannot explicitly…
Machine learning using quantum convolutional neural networks (QCNNs) has demonstrated success in both quantum and classical data classification. In previous studies, QCNNs attained a higher classification accuracy than their classical…
Equivariant Graph Neural Networks (EGNNs) have emerged as a promising approach in Multi-Agent Reinforcement Learning (MARL), leveraging symmetry guarantees to greatly improve sample efficiency and generalization. However, real-world…
Large-scale graph training is a notoriously challenging problem for graph neural networks (GNNs). Due to the nature of evolving graph structures into the training process, vanilla GNNs usually fail to scale up, limited by the GPU memory…
The principle of equivariance to symmetry transformations enables a theoretically grounded approach to neural network architecture design. Equivariant networks have shown excellent performance and data efficiency on vision and medical…
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…
In current noisy intermediate-scale quantum (NISQ) devices, hybrid quantum neural networks (HQNNs) offer a promising solution, combining the strengths of classical machine learning with quantum computing capabilities. However, the…