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Matrix Factorization (MF) on large scale data takes substantial time on a Central Processing Unit (CPU). While Graphical Processing Unit (GPU)s could expedite the computation of MF, the available memory on a GPU is finite. Leveraging GPUs…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

In this paper, we present a novel massively parallel algorithm for accelerating the decision tree building procedure on GPUs (Graphics Processing Units), which is a crucial step in Gradient Boosted Decision Tree (GBDT) and random forests…

In this paper, we describe the algorithms we implemented in FDPS to make efficient use of accelerator hardware such as GPGPUs. We have developed FDPS to make it possible for many researchers to develop their own high-performance parallel…

We present a distributed framework of the Primal-Dual Hybrid Gradient (PDHG) algorithm for solving massive-scale linear programming (LP) problems. Although PDHG-based solvers demonstrate strong performance on single-node GPU architectures,…

Diffusion models have achieved great success in synthesizing high-quality images. However, generating high-resolution images with diffusion models is still challenging due to the enormous computational costs, resulting in a prohibitive…

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accurate and reliable description of the electronic structure in…

Sparse attention is a core building block in many leading neural network models, from graph-structured learning to sparse sequence modeling. It can be decomposed into a sequence of three sparse matrix operations (3S): sampled dense-dense…

Image feature point matching is a key step in Structure from Motion(SFM). However, it is becoming more and more time consuming because the number of images is getting larger and larger. In this paper, we proposed a GPU accelerated image…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

The parallel and distributed processing are becoming de facto industry standard, and a large part of the current research is targeted on how to make computing scalable and distributed, dynamically, without allocating the resources on…

Spatiotemporal graph neural networks (ST-GNNs) are powerful tools for modeling spatial and temporal data dependencies. However, their applications have been limited primarily to small-scale datasets because of memory constraints. While…

Paraxial diffraction modeling based on the Fourier transform has seen widespread implementation for simulating the response of a diffraction-limited optical system. For systems where the paraxial assumption is not sufficient, a class of…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

Diffusion models have recently gained state of the art performance on many image generation tasks. However, most models require significant computational resources to achieve this. This becomes apparent in the application of medical image…

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…

Subgraph matching has garnered increasing attention for its diverse real-world applications. Given the dynamic nature of real-world graphs, addressing evolving scenarios without incurring prohibitive overheads has been a focus of research.…

Deep neural network (DNN) inference relies increasingly on specialized hardware for high computational efficiency. This work introduces a field-programmable gate array (FPGA)-based dynamically configurable accelerator featuring systolic…

Decoder-only Transformer models such as GPT have demonstrated exceptional performance in text generation, by autoregressively predicting the next token. However, the efficacy of running GPT on current hardware systems is bounded by low…

We propose a particle-based distributed PHD filter for tracking an unknown, time-varying number of targets. To reduce communication, the local PHD filters at neighboring sensors communicate Gaussian mixture (GM) parameters. In contrast to…