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Graph Neural Networks (GNNs) have been widely adopted due to their strong performance. However, GNN training often relies on expensive, high-performance computing platforms, limiting accessibility for many tasks. Profiling of representative…

Genetic Programming (GP) is a computationally intensive technique which also has a high degree of natural parallelism. Parallel computing architectures have become commonplace especially with regards Graphics Processing Units (GPU). Hence,…

The Event Horizon Telescope (EHT) has recently released high-resolution images of accretion flows onto two supermassive black holes. Our physical understanding of these images depends on accuracy and precision of numerical models of plasma…

Digital processing-in-memory (PIM) architectures are rapidly emerging to overcome the memory-wall bottleneck by integrating logic within memory elements. Such architectures provide vast computational power within the memory itself in the…

Specialized function gradient computing hardware could greatly improve the performance of state-of-the-art optimization algorithms, e.g., based on gradient descent or conjugate gradient methods that are at the core of control, machine…

Optimizing the performance of computational fluid dynamics (CFD) applications accelerated by graphics processing units (GPUs) is crucial for efficient simulations. In this study, we employed a machine learning-based autotuning technique to…

Graph Neural Networks (GNNs) have shown great success in many applications such as recommendation systems, molecular property prediction, traffic prediction, etc. Recently, CPU-FPGA heterogeneous platforms have been used to accelerate many…

Energy efficiency is becoming increasingly important for computing systems, in particular for large scale HPC facilities. In this work we evaluate, from an user perspective, the use of Dynamic Voltage and Frequency Scaling (DVFS)…

This paper presents a GPU-accelerated computational framework for reconstructing high resolution (HR) LF images under a mixed Gaussian-Impulse noise condition. The main focus is on developing a high-performance approach considering…

Study of general purpose computation by GPU (Graphics Processing Unit) can improve the image processing capability of micro-computer system. This paper studies the parallelism of the different stages of decimation in time radix 2 FFT…

Parallel algorithms on CPU and GPU are implemented for the Unified Gas-Kinetic Scheme and their performances are investigated and compared by a two dimensional channel flow case. The parallel CPU algorithm has a one dimensional block…

Matrix factorization (MF) is employed by many popular algorithms, e.g., collaborative filtering. The emerging GPU technology, with massively multicore and high intra-chip memory bandwidth but limited memory capacity, presents an opportunity…

We present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ $100,000$ electrons) on both many-core CPU and…

We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha-…

Correlation Plenoptic Imaging (CPI) is a novel technological imaging modality enabling to overcome drawbacks of standard plenoptic devices, while preserving their advantages. However, a major challenge in view of real-time application of…

The computational power of High-Performance Computing (HPC) systems is constantly increasing, however, their input/output (IO) performance grows relatively slowly, and their storage capacity is also limited. This unbalance presents…

Existing neural radiance fields (NeRF) methods for large-scale scene modeling require days of training using multiple GPUs, hindering their applications in scenarios with limited computing resources. Despite fast optimization NeRF variants…

Current supercomputers often have a heterogeneous architecture using both CPUs and GPUs. At the same time, numerical simulation tasks frequently involve multiphysics scenarios whose components run on different hardware due to multiple…

A range of computational biology software (GROMACS, AMBER, NAMD, LAMMPS, OpenMM, Psi4 and RELION) was benchmarked on a representative selection of HPC hardware, including AMD EPYC 7742 CPU nodes, NVIDIA V100 and AMD MI250X GPU nodes, and an…

A linear-scaling algorithm is presented for computing the Hartree-Fock (HF) exchange matrix using concentric atomic density fitting. The algorithm utilizes the stronger distance dependence of the three-center electron repulsion integrals…