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In recent years, graph neural networks (GNNs) have shown tremendous promise in solving problems in high energy physics, materials science, and fluid dynamics. In this work, we introduce a new application for GNNs in the physical sciences:…

This chapter presents an innovative framework for the application of machine learning and data analytics for the identification of alloys or composites exhibiting certain desired properties of interest. The main focus is on alloys and…

We introduce an architecture for processing signals supported on hypergraphs via graph neural networks (GNNs), which we call a Hyper-graph Expansion Neural Network (HENN), and provide the first bounds on the stability and transferability…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Deep learning-based models have recently outperformed state-of-the-art seasonal forecasting models, such as for predicting El Ni\~no-Southern Oscillation (ENSO). However, current deep learning models are based on convolutional neural…

Graph neural networks are deep neural networks designed for graphs with attributes attached to nodes or edges. The number of research papers in the literature concerning these models is growing rapidly due to their impressive performance on…

Graph neural networks (GNNs) are effective machine learning models for various graph learning problems. Despite their empirical successes, the theoretical limitations of GNNs have been revealed recently. Consequently, many GNN models have…

Graph Neural Networks (GNNs) have emerged as powerful tools for various graph mining tasks, yet existing scalable solutions often struggle to balance execution efficiency with prediction accuracy. These difficulties stem from iterative…

A common issue in Graph Neural Networks (GNNs) is known as over-smoothing. By increasing the number of iterations within the message-passing of GNNs, the nodes' representations of the input graph align with each other and become…

Graph Neural Networks have rapidly advanced in materials science and chemistry,with their performance critically dependent on comprehensive representations of crystal or molecular structures across five dimensions: elemental information,…

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

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…

Agile hardware development requires fast and accurate circuit quality evaluation from early design stages. Existing work of high-level synthesis (HLS) performance prediction usually needs extensive feature engineering after the synthesis…

With the ever-growing popularity of Graph Neural Networks (GNNs), efficient GNN inference is gaining tremendous attention. Field-Programming Gate Arrays (FPGAs) are a promising execution platform due to their fine-grained parallelism,…

Multi-principal element alloys (MPEAs), inclusive of high entropy alloys (HEAs), continue to attract significant research attention owing to their potentially desirable properties. Although MPEAs remain under extensive research, traditional…

Graph neural networks (GNNs) are an emerging model for learning graph embeddings and making predictions on graph structured data. However, robustness of graph neural networks is not yet well-understood. In this work, we focus on node…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

The present paradigm in design and modelling of lattice architected mechanical metamaterials is mostly limited to traditional numerical methods like finite element analysis. Recently, the use of machine learning and artificial intelligence…

Recently, deep neural network models for graph-structured data have been demonstrating to be influential in recommendation systems. Graph Neural Network (GNN), which can generate high-quality embeddings by capturing graph-structured…

High-level synthesis (HLS) has freed the computer architects from developing their designs in a very low-level language and needing to exactly specify how the data should be transferred in register-level. With the help of HLS, the hardware…