Related papers: Multi-Task Mixture Density Graph Neural Networks f…

Here, we develop a framework for the prediction and screening of native defects and functional impurities in a chemical space of Group IV, III-V, and II-VI zinc blende (ZB) semiconductors, powered by crystal Graph-based Neural Networks…

Precise and timely fault diagnosis is a prerequisite for a distribution system to ensure minimum downtime and maintain reliable operation. This necessitates access to a comprehensive procedure that can provide the grid operators with…

Graph Neural Networks (GNNs) have demonstrated remarkable results in various real-world applications, including drug discovery, object detection, social media analysis, recommender systems, and text classification. In contrast to their vast…

State-of-the-art deep learning models have been extensively utilized to reconstruct small-scale structures from coarse-grained data in turbulent flows. However, their application has predominantly been restricted to structured uniform…

A virtual chemical spectrophotometer for the simultaneous analysis of nickel (Ni) and cobalt (Co) was developed based on an artificial neural network (ANN). The developed ANN correlates the respective concentrations of Co and Ni given the…

Graph Neural Networks (GNNs) show strong expressive power on graph data mining, by aggregating information from neighbors and using the integrated representation in the downstream tasks. The same aggregation methods and parameters for each…

Obtaining accurate transition state (TS) energies is a bottleneck in computational screening of complex materials and reaction networks due to the high cost of TS search methods and first-principles methods such as density functional theory…

Energy efficiency and memory footprint of a convolutional neural network (CNN) implemented on a CNN inference accelerator depend on many factors, including a weight quantization strategy (i.e., data types and bit-widths) and mapping (i.e.,…

Fast prediction of suspension rheology is fundamental for optimizing process efficiency and performance in numerous industrial settings. However, traditional simulations are computationally demanding due to explicit evaluation of contact…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…

We present a novel machine learning approach for data assimilation applied in fluid mechanics, based on adjoint-optimization augmented by Graph Neural Networks (GNNs) models. We consider as baseline the Reynolds-Averaged Navier-Stokes…

Model compression aims to deploy deep neural networks (DNN) on mobile devices with limited computing and storage resources. However, most of the existing model compression methods rely on manually defined rules, which require domain…

Currently the state of the art network models are based or depend on Discrete Event Simulation (DES). While DES is highly accurate, it is also computationally costly and cumbersome to parallelize, making it unpractical to simulate high…

Recently, robotic grasp detection (GD) and object detection (OD) with reasoning have been investigated using deep neural networks (DNNs). There have been works to combine these multi-tasks using separate networks so that robots can deal…

Computational screening in heterogeneous catalysis relies increasingly on machine learning models for predicting key input parameters due to the high cost of computing these directly using first-principles methods. This becomes especially…

Multivariate time series (MTS) forecasting is an essential problem in many fields. Accurate forecasting results can effectively help decision-making. To date, many MTS forecasting methods have been proposed and widely applied. However,…

Graph Neural Networks (GNNs) are effective for processing graph-structured data but face challenges with large graphs due to high memory requirements and inefficient sparse matrix operations on GPUs. Quantum Computing (QC) offers a…

Graph-structured data is ubiquitous throughout natural and social sciences, and Graph Neural Networks (GNNs) have recently been shown to be effective at solving prediction and inference problems on graph data. In this paper, we propose and…

Convolutional Neural Networks (CNNs) have shown outstanding accuracy for many vision tasks during recent years. When deploying CNNs on portable devices and embedded systems, however, the large number of parameters and computations result in…

We explore the use of graph networks to deal with irregular-geometry detectors in the context of particle reconstruction. Thanks to their representation-learning capabilities, graph networks can exploit the full detector granularity, while…