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Tensor networks are a very powerful data structure tool originating from quantum system simulations. In recent years, they have seen increased use in machine learning, mostly in trainings with gradient-based techniques, due to their…
Graph neural networks (GNNs) are designed to process data associated with graphs. They are finding an increasing range of applications; however, as with other modern machine learning techniques, their theoretical understanding is limited.…
Graph Neural Networks (GNNs) have achieved promising performance in a variety of graph-focused tasks. Despite their success, however, existing GNNs suffer from two significant limitations: a lack of interpretability in their results due to…
Deep graph neural networks (GNNs) have achieved excellent results on various tasks on increasingly large graph datasets with millions of nodes and edges. However, memory complexity has become a major obstacle when training deep GNNs for…
Graph neural networks excel at modeling pairwise interactions, but they cannot flexibly accommodate higher-order interactions and features. Topological deep learning (TDL) has emerged recently as a promising tool for addressing this issue.…
Convolutional neural networks (CNN's) are powerful and widely used tools. However, their interpretability is far from ideal. One such shortcoming is the difficulty of deducing a network's ability to generalize to unseen data. We use…
Graph Convolutional Networks (GCNs) achieve great success in non-Euclidean structure data processing recently. In existing studies, deeper layers are used in CCNs to extract deeper features of Euclidean structure data. However, for…
Monolayer and multilayer graphene are promising materials for applications such as electronic devices, sensors, energy generation and storage, and medicine. In order to perform large-scale atomistic simulations of the mechanical and thermal…
Graph convolutional networks (GCNs) have shown promising results in processing graph data by extracting structure-aware features. This gave rise to extensive work in geometric deep learning, focusing on designing network architectures that…
Graph Neural Networks (GNNs) are de facto solutions to structural data learning. However, it is susceptible to low-quality and unreliable structure, which has been a norm rather than an exception in real-world graphs. Existing graph…
We propose an end-to-end framework based on a Graph Neural Network (GNN) to balance the power flows in energy grids. The balancing is framed as a supervised vertex regression task, where the GNN is trained to predict the current and power…
Graph neural networks (GNNs) integrate deep architectures and topological structure modeling in an effective way. However, the performance of existing GNNs would decrease significantly when they stack many layers, because of the…
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN)…
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…
Link prediction aims to estimate the likelihood of connections between pairs of nodes in complex networks, which is beneficial to many applications from friend recommendation to metabolic network reconstruction. Traditional heuristic-based…
Tensorizing a neural network involves reshaping some or all of its dense weight matrices into higher-order tensors and approximating them using low-rank tensor network decompositions. This technique has shown promise as a model compression…
Graph Transformers have recently attracted attention for molecular property prediction by combining the inductive biases of graph neural networks (GNNs) with the global receptive field of Transformers. However, many existing hybrid…
Message-passing neural networks (MPNNs) have been successfully applied to representation learning on graphs in a variety of real-world applications. However, two fundamental weaknesses of MPNNs' aggregators limit their ability to represent…
We use TensorNetwork [C. Roberts et al., arXiv: 1905.01330], a recently developed API for performing tensor network contractions using accelerated backends such as TensorFlow, to implement an optimization algorithm for the Multi-scale…
We present a simple and effective approach to incorporating syntactic structure into neural attention-based encoder-decoder models for machine translation. We rely on graph-convolutional networks (GCNs), a recent class of neural networks…