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Graph neural network universal interatomic potentials (GNN-UIPs) have demonstrated remarkable generalization and transfer capabilities in material discovery and property prediction. These models can accelerate molecular dynamics (MD)…
In recent years, Graph Neural Networks (GNNs) appear to be state-of-the-art algorithms for analyzing non-euclidean graph data. By applying deep-learning to extract high-level representations from graph structures, GNNs achieve extraordinary…
Autonomous AI agents on embedded platforms require real-time, risk-aware scheduling under resource and thermal constraints. Classical heuristics struggle with workload irregularity, tabular regressors discard structural information, and…
Network modeling is a key enabler to achieve efficient network operation in future self-driving Software-Defined Networks. However, we still lack functional network models able to produce accurate predictions of Key Performance Indicators…
The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous…
Geometric deep learning (GDL) models have demonstrated a great potential for the analysis of non-Euclidian data. They are developed to incorporate the geometric and topological information of non-Euclidian data into the end-to-end deep…
Communication is a key bottleneck for distributed graph neural network (GNN) training. This paper proposes GNNPipe, a new approach that scales the distributed full-graph deep GNN training. Being the first to use layer-level model…
Important advances have been made using convolutional neural network (CNN) approaches to solve complicated problems in areas that rely on grid structured data such as image processing and object classification. Recently, research on graph…
Graph neural networks (GNNs) have attracted much attention due to their ability to leverage the intrinsic geometries of the underlying data. Although many different types of GNN models have been developed, with many benchmarking procedures…
Thermal analysis is increasingly critical in modern integrated circuits, where non-uniform power dissipation and high transistor densities can cause rapid temperature spikes and reliability concerns. Traditional methods, such as FEM-based…
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…
Accurately predicting adsorption properties in nanoporous materials using Deep Learning models remains a challenging task. This challenge becomes even more pronounced when attempting to generalize to structures that were not part of the…
Traffic flow forecasting is a critical spatio-temporal data mining task with wide-ranging applications in intelligent route planning and dynamic traffic management. Recent advancements in deep learning, particularly through Graph Neural…
An increasing number of machine learning tasks require dealing with large graph datasets, which capture rich and complex relationship among potentially billions of elements. Graph Neural Network (GNN) becomes an effective way to address the…
In this work, we propose a graph-adaptive pruning (GAP) method for efficient inference of convolutional neural networks (CNNs). In this method, the network is viewed as a computational graph, in which the vertices denote the computation…
Graph neural network (GNN) has gained increasing popularity in recent years owing to its capability and flexibility in modeling complex graph structure data. Among all graph learning methods, hypergraph learning is a technique for exploring…
Graph Neural Networks (GNN) exhibit superior performance in graph representation learning, but their inference cost can be high, due to an aggregation operation that can require a memory fetch for a very large number of nodes. This…
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…
Graph similarity computation aims to predict a similarity score between one pair of graphs to facilitate downstream applications, such as finding the most similar chemical compounds similar to a query compound or Fewshot 3D Action…
Deep neural networks (DNNs) have achieved great success in the area of computer vision. The disparity estimation problem tends to be addressed by DNNs which achieve much better prediction accuracy than traditional hand-crafted feature-based…