Related papers: Distributed Memory, GPU Accelerated Fock Construct…
We present our work on developing and training scalable, trustworthy, and energy-efficient predictive graph foundation models (GFMs) using HydraGNN, a multi-headed graph convolutional neural network architecture. HydraGNN expands the…
We present the Tucker tensor DFT (TTDFT) code which uses a tensor-structured algorithm with graphic processing unit (GPU) acceleration for conducting ground-state DFT calculations on large-scale systems. The Tucker tensor DFT algorithm uses…
Data-intensive, graph-based computations are pervasive in several scientific applications, and are known to to be quite challenging to implement on distributed memory systems. In this work, we explore the design space of parallel algorithms…
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and generalized gradient approximations. In particular, we…
In generating large quantities of DNA data, high-throughput sequencing technologies require advanced bioinformatics infrastructures for efficient data analysis. k-mer counting, the process of quantifying the frequency of fixed-length k DNA…
Gaussian Processes (GPs) are a powerful tool for probabilistic modeling, but their performance is often constrained in complex, large-scale real-world domains due to the limited expressivity of classical kernels. Quantum computing offers…
Discontinuous Galerkin (dG) methods on meshes consisting of polygonal/polyhedral (henceforth, collectively termed as \emph{polytopic}) elements have received considerable attention in recent years. Due to the physical frame basis functions…
Recently, Deep Neural Networks (DNNs) have recorded great success in handling medical and other complex classification tasks. However, as the sizes of a DNN model and the available dataset increase, the training process becomes more complex…
This paper focuses on the parallel implementation of a direct $N$-body method~(particle-particle algorithm) and the application of multiple GPUs for galactic dynamics simulations. Application of a hybrid OpenMP-CUDA technology is considered…
Data compression is a critical technology for large-scale plasma simulations. Storing complete particle information requires Terabyte-scale data storage, and analysis requires ad-hoc scalable post-processing tools. We propose a…
The 2-D discrete wavelet transform (DWT) can be found in the heart of many image-processing algorithms. Until recently, several studies have compared the performance of such transform on various shared-memory parallel architectures,…
The Discrete Fourier Transform (DFT) is essential for various applications ranging from signal processing to convolution and polynomial multiplication. The groundbreaking Fast Fourier Transform (FFT) algorithm reduces DFT time complexity…
We present an accurate and efficient finite-difference formulation and parallel implementation of Kohn-Sham Density (Operator) Functional Theory (DFT) for non periodic systems embedded in a bulk environment. Specifically, employing…
This article presents new algorithms for massively parallel granular dynamics simulations on distributed memory architectures using a domain partitioning approach. Collisions are modelled with hard contacts in order to hide their…
In this work we propose an accelerated stochastic learning system for very large-scale applications. Acceleration is achieved by mapping the training algorithm onto massively parallel processors: we demonstrate a parallel, asynchronous GPU…
We propose an efficient distributed out-of-memory implementation of the Non-negative Matrix Factorization (NMF) algorithm for heterogeneous high-performance-computing (HPC) systems. The proposed implementation is based on prior work on…
Volumetric data structures typically prioritize data locality, focusing on efficient memory access patterns. This singular focus can neglect other critical performance factors, such as occupancy, communication, and kernel fusion. We…
Multiplication of a sparse matrix to a dense matrix (SpDM) is widely used in many areas like scientific computing and machine learning. However, existing works under-look the performance optimization of SpDM on modern many-core…
We present a scalable dissipative particle dynamics simulation code, fully implemented on the Graphics Processing Units (GPUs) using a hybrid CUDA/MPI programming model, which achieves 10-30 times speedup on a single GPU over 16 CPU cores…
The nonuniform fast Fourier transform (NUFFT) enables spectral methods for problems with irregularly spaced samples, with applications in medical imaging, molecular dynamics, and kinetic plasma simulations. Existing implementations are…