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Machine learned interatomic potentials, particularly equivariant message-passing (MP) models, have demonstrated high fidelity in representing first-principles data, revolutionizing computational studies in materials science, biophysics, and…

In recent studies, neural message passing has proved to be an effective way to design graph neural networks (GNNs), which have achieved state-of-the-art performance in many graph-based tasks. However, current neural-message passing…

Graph neural networks (GNNs) are among the most powerful tools in deep learning. They routinely solve complex problems on unstructured networks, such as node classification, graph classification, or link prediction, with high accuracy.…

Graph Neural Networks (GNNs) are eminently suitable for wireless resource management, thanks to their scalability, but they still face computational challenges in large-scale, dense networks in classical computers. The integration of…

Graph neural network interatomic potentials (GNN-IPs) are gaining significant attention due to their capability of learning from large datasets. Specifically, universal interatomic potentials based on GNN, usually trained with crystalline…

Scaling deep learning models has been at the heart of recent revolutions in language modelling and image generation. Practitioners have observed a strong relationship between model size, dataset size, and performance. However,…

Graph neural networks (GNNs) have gained significant interest for applications such as citation network analysis and drug discovery due to their ability to apply machine learning techniques on graph-structured data. GNNs typically employ a…

Graph Neural Networks (GNNs) are vital for learning from graph-structured data, enabling applications in network analysis, recommendation systems, and speech analytics. Deploying them on edge devices like client PCs and laptops enhances…

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Graph Convolutional Networks (GCNs) are extensively utilized for deep learning on graphs. The large data sizes of graphs and their vertex features make scalable training algorithms and distributed memory systems necessary. Since the…

To demonstrate supremacy of quantum computing, increasingly large-scale superconducting quantum computing chips are being designed and fabricated. However, the complexity of simulating quantum systems poses a significant challenge to…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…

As one of the core technologies for 5G systems, massive multiple-input multiple-output (MIMO) introduces dramatic capacity improvements along with very high beamforming and spatial multiplexing gains. When developing efficient physical…

Graph neural networks (GNNs), an emerging class of machine learning models for graphs, have gained popularity for their superior performance in various graph analytical tasks. Mini-batch training is commonly used to train GNNs on large…

Neural network (NN) accelerators with multi-chip-module (MCM) architectures enable integration of massive computation capability; however, they face challenges of computing resource underutilization and off-chip communication overheads.…

Machine-learning interatomic potentials (MLIPs) such as neuroevolution potentials (NEP) combine quantum-mechanical accuracy with computational efficiency significantly accelerate atomistic dynamic simulations. Trained by derivative-free…

Graph neural networks (GNNs) have emerged as a promising direction. Training large-scale graphs that relies on distributed computing power poses new challenges. Existing distributed GNN systems leverage data parallelism by partitioning the…

The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures. Particularly notable among these are the Atomic Cluster Expansion (ACE), which unified many of the earlier…

Machine Learning (ML) functions are becoming ubiquitous in latency- and privacy-sensitive IoT applications, prompting a shift toward near-sensor processing at the extreme edge and the consequent increasing adoption of Parallel Ultra-Low…

Exact subgraph matching on large-scale graphs remains a challenging problem due to high computational complexity and distributed system constraints. Existing GNN-based path embedding (GNN-PE) frameworks achieve efficient exact matching on…