Related papers: Thermodynamics-Consistent Graph Neural Networks
Understanding the training dynamics of deep neural networks remains a major open problem, with physics-inspired approaches offering promising insights. Building on this perspective, we develop a thermodynamic framework to describe the…
Here we assess the applicability of graph neural networks (GNNs) for predicting the grain-scale elastic response of polycrystalline metallic alloys. Using GNN surrogate models, grain-averaged stresses during uniaxial elastic tension in Low…
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…
G\'acs' coarse-grained algorithmic entropy leverages universal computation to quantify the information content of any given physical state. Unlike the Boltzmann and Gibbs-Shannon entropies, it requires no prior commitment to macrovariables…
Weather forecasting is an essential task to tackle global climate change. Weather forecasting requires the analysis of multivariate data generated by heterogeneous meteorological sensors. These sensors comprise of ground-based sensors,…
We introduce Nonlinear GENERIC Informed Neural Networks (N-GINNs), a deep learning framework for discovering evolution equations of systems governed by the nonlinear GENERIC formalism (General Equation for Non-Equilibrium…
We address the efficiency issue for the construction of a deep graph neural network (GNN). The approach exploits the idea of representing each input graph as a fixed point of a dynamical system (implemented through a recurrent neural…
The successful integration of machine learning models into decision support tools for grid operation hinges on effectively capturing the topological changes in daily operations. Frequent grid reconfigurations and N-k security analyses have…
Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy…
By interpreting a traffic scene as a graph of interacting vehicles, we gain a flexible abstract representation which allows us to apply Graph Neural Network (GNN) models for traffic prediction. These naturally take interaction between…
Heterogeneous graph neural networks (GNNs) achieve strong performance on node classification tasks in a semi-supervised learning setting. However, as in the simpler homogeneous GNN case, message-passing-based heterogeneous GNNs may struggle…
Graph Neural Network (GNN) is a powerful model to learn representations and make predictions on graph data. Existing efforts on GNN have largely defined the graph convolution as a weighted sum of the features of the connected nodes to form…
Deep Convolutional Neural Networks (CNNs) are capable of learning unprecedentedly effective features from images. Some researchers have struggled to enhance the parameters' efficiency using grouped convolution. However, the relation between…
Graph Neural Networks (GNNs) are widely used on a variety of graph-based machine learning tasks. For node-level tasks, GNNs have strong power to model the homophily property of graphs (i.e., connected nodes are more similar) while their…
We introduce the Generalized Energy Based Model (GEBM) for generative modelling. These models combine two trained components: a base distribution (generally an implicit model), which can learn the support of data with low intrinsic…
Space-time graph neural networks (ST-GNNs) are recently developed architectures that learn efficient graph representations of time-varying data. ST-GNNs are particularly useful in multi-agent systems, due to their stability properties and…
Graph neural networks (GNNs) have been extensively studied for prediction tasks on graphs. As pointed out by recent studies, most GNNs assume local homophily, i.e., strong similarities in local neighborhoods. This assumption however limits…
Graph Neural Networks (GNNs) have demonstrated remarkable success in modeling complex relationships in graph-structured data. A recent innovation in this field is the family of Differential Equation-Inspired Graph Neural Networks (DE-GNNs),…
Graph Neural Networks (GNNs) have demonstrated commendable performance for graph-structured data. Yet, GNNs are often vulnerable to adversarial structural attacks as embedding generation relies on graph topology. Existing efforts are…
A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions…