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Molecular dynamics (MD) simulation is a powerful computational tool to study the behavior of macromolecular systems. But many simulations of this field are limited in spatial or temporal scale by the available computational resource. In…
The convex hull is a fundamental geometrical structure for many applications where groups of points must be enclosed or represented by a convex polygon. Although efficient sequential convex hull algorithms exist, and are constantly being…
We present a new adaptive parallel algorithm for the challenging problem of multi-dimensional numerical integration on massively parallel architectures. Adaptive algorithms have demonstrated the best performance, but efficient many-core…
Modern Graphics Processing Units (GPUs) are well provisioned to support the concurrent execution of thousands of threads. Unfortunately, different bottlenecks during execution and heterogeneous application requirements create imbalances in…
This work presents an updated and extended guide on methods of a proper acceleration of the Monte Carlo integration of stochastic differential equations with the commonly available NVIDIA Graphics Processing Units using the CUDA programming…
Encrypted AI using fully homomorphic encryption (FHE) provides strong privacy guarantees; but its slow performance has limited practical deployment. Recent works proposed ASICs to accelerate FHE, but require expensive advanced manufacturing…
Modern heterogeneous high-performance computing (HPC) systems powered by advanced graphics processing unit (GPU) architectures enable accelerating computing with unprecedented performance and scalability. Here, we present a GPU-accelerated…
This work presents a GPU-accelerated solver for the unit commitment (UC) problem in large-scale power grids. The solver uses the Primal-Dual Hybrid Gradient (PDHG) algorithm to efficiently solve the relaxed linear subproblem, achieving…
The widely-adopted practice is to train deep learning models with specialized hardware accelerators, e.g., GPUs or TPUs, due to their superior performance on linear algebra operations. However, this strategy does not employ effectively the…
As an important application of spatial databases in pathology imaging analysis, cross-comparing the spatial boundaries of a huge amount of segmented micro-anatomic objects demands extremely data- and compute-intensive operations, requiring…
The numerical integration of stochastic trajectories to estimate the time to pass a threshold is an interesting physical quantity, for instance in Josephson junctions and atomic force microscopy, where the full trajectory is not accessible.…
Bayesian spectral deconvolution provides a data-driven framework for mathematical model selection and parameter estimation from spectral data. Although highly versatile, it becomes computationally expensive as the number of model…
In this paper we implemented the algorithm we developed in [1] called 3DPIFCM in a parallel environment by using CUDA on a GPU. In our previous work we introduced 3DPIFCM which performs segmentation of images in noisy conditions and uses…
Structural parameters are normally extracted from observed galaxies by fitting analytic light profiles to the observations. Obtaining accurate fits to high-resolution images is a computationally expensive task, requiring many model…
The introduction of accelerator devices such as graphics processing units (GPUs) has had profound impact on molecular dynamics simulations and has enabled order-of-magnitude performance advances using commodity hardware. To fully reap these…
We discuss the CUDA approach to the simulation of pure gauge Lattice SU(2). CUDA is a hardware and software architecture developed by NVIDIA for computing on the GPU. We present an analysis and performance comparison between the GPU and CPU…
Latent Dirichlet Allocation(LDA) is a popular topic model. Given the fact that the input corpus of LDA algorithms consists of millions to billions of tokens, the LDA training process is very time-consuming, which may prevent the usage of…
Machine learning algorithms are becoming increasingly prevalent and performant in the reconstruction of events in accelerator-based neutrino experiments. These sophisticated algorithms can be computationally expensive. At the same time, the…
Efficient methods for generating samples of wave packet trajectories are needed to build machine learning models for quantum dynamics. However, simulating such data by direct integration of the time-dependent Schrodinger equation can be…
We introduce a GPU-accelerated multigrid Gaussian-Plane-Wave density fitting (FFTDF) approach for efficient Fock builds and nuclear gradient evaluations within Kohn-Sham density functional theory, as implemented in the GPU4PySCF module of…