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The difficult problem of relating the static structure of glassy liquids and their dynamics is a good target for Machine Learning, an approach which excels at finding complex patterns hidden in data. Indeed, this approach is currently a hot…
Graph-structured data are pervasive across domains including social networks, biological networks, and knowledge graphs. Due to their non-Euclidean nature, such data pose significant challenges to conventional machine learning methods. This…
Quantum machine learning is a rapidly evolving field of research that could facilitate important applications for quantum computing and also significantly impact data-driven sciences. In our work, based on various arguments from complexity…
Given graphs as input, Graph Neural Networks (GNNs) support the inference of nodes, edges, attributes, or graph properties. Graph Rewriting investigates the rule-based manipulation of graphs to model complex graph transformations. We…
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…
We propose a hierarchical graph neural network (GNN) model that learns how to cluster a set of images into an unknown number of identities using a training set of images annotated with labels belonging to a disjoint set of identities. Our…
Various Graph Neural Networks (GNNs) have been successful in analyzing data in non-Euclidean spaces, however, they have limitations such as oversmoothing, i.e., information becomes excessively averaged as the number of hidden layers…
Graph neural networks (GNNs) have gained traction over the past few years for their superior performance in numerous machine learning tasks. Graph Convolutional Neural Networks (GCN) are a common variant of GNNs that are known to have high…
Machine-learning (ML) ans\"atze have greatly expanded the accuracy and reach of variational quantum Monte Carlo (QMC) calculations, in particular when exploring the manifold quantum phenomena exhibited by spin systems. However, the…
Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…
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…
A generative model based on training deep architectures is proposed. The model consists of K networks that are trained together to learn the underlying distribution of a given data set. The process starts with dividing the input data into K…
Recently, transformer architectures for graphs emerged as an alternative to established techniques for machine learning with graphs, such as (message-passing) graph neural networks. So far, they have shown promising empirical results, e.g.,…
Graph-based clustering has shown promising performance in many tasks. A key step of graph-based approach is the similarity graph construction. In general, learning graph in kernel space can enhance clustering accuracy due to the…
We introduce a Sinkhorn-type algorithm for producing quantum permutation matrices encoding symmetries of graphs. Our algorithm generates square matrices whose entries are orthogonal projections onto one-dimensional subspaces satisfying a…
Graph neural networks (GNNs) and message passing neural networks (MPNNs) have been proven to be expressive for subgraph structures in many applications. Some applications in heterogeneous graphs require explicit edge modeling, such as…
The article introduces a new method for applying Quantum Clustering to graph structures. Quantum Clustering (QC) is a novel density-based unsupervised learning method that determines cluster centers by constructing a potential function. In…
Graph Transformers (GTs) have demonstrated a strong capability in modeling graph structures by addressing the intrinsic limitations of graph neural networks (GNNs), such as over-smoothing and over-squashing. Recent studies have proposed…
Gaussian processes (GPs) are an attractive class of machine learning models because of their simplicity and flexibility as building blocks of more complex Bayesian models. Meanwhile, graph neural networks (GNNs) emerged recently as a…
Graph neural networks (GNNs), has been widely used for supervised learning tasks in graphs reaching state-of-the-art results. However, little work was dedicated to creating unbiased GNNs, i.e., where the classification is uncorrelated with…