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FastFold: Reducing AlphaFold Training Time from 11 Days to 67 Hours

Shenggan Cheng, Ruidong Wu, Zhongming Yu, Binrui Li, Xiwen Zhang, Jian Peng, Yang You

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Tags: Biology, Computer science, CUDA, Machine learning, nVidia, nVidia A100, Package

March 6, 2022 by hgpu

NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics

Raimondas Galvelis, Alejandro Varela-Rial, Stefan Doerr, Roberto Fino, Peter Eastman, Thomas E. Markland, John D. Chodera, Gianni De Fabritiis

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Tags: Biology, Chemistry, CUDA, GeForce RTX 2080 Ti, Machine learning, Molecular dynamics, Molecular simulation, Neural networks, nVidia, Package

January 23, 2022 by hgpu

linus: Conveniently explore, share, and present large-scale biological trajectory data from a web browser

Johannes Waschke, Mario Hlawitschka, Kerim Anlas, Vikas Trivedi, Ingo Roeder, Jan Huisken, Nico Scherf

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Tags: Biology, OpenCL, Package, PyOpenCL, Python

January 10, 2021 by hgpu

GPU-Accelerated Drug Discovery with Docking on the Summit Supercomputer: Porting, Optimization, and Application to COVID-19 Research

Scott LeGrand, Aaron Scheinberg, Andreas F. Tillack, Mathialakan Thavappiragasam, Josh V. Vermaas, Rupesh Agarwal, Jeff Larkin, Duncan Poole, Diogo Santos-Martins, Leonardo Solis-Vasquez, Andreas Koch, Stefano Forli, Oscar Hernandez, Jeremy C. Smith, Ada Sedova

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Tags: Biology, Biomolecules, Computational biology, CUDA, molecular docking, nVidia, nVidia DGX-2, nVidia GeForce RTX 2080 Ti, OpenCL, supercomputer, Tesla V100

July 12, 2020 by hgpu

Evaluating the Energy Efficiency of OpenCL-accelerated AutoDock Molecular Docking

Leonardo Solis-Vasquez, Diogo Santos-Martins, Andreas Koch, Stefano Forli

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Tags: AMD Radeon RX Vega 56, ATI, Biology, Chemistry, Energy-efficient computing, Heterogeneous systems, molecular docking, nVidia, OpenCL, Tesla V100

March 1, 2020 by hgpu

LOGAN: High-Performance GPU-Based X-Drop Long-Read Alignment

Alberto Zeni, Giulia Guidi, Marquita Ellis, Nan Ding, Marco D. Santambrogio, Steven Hofmeyr, Aydın Buluç, Leonid Oliker, Katherine Yelick

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Tags: Bioinformatics, Biology, CUDA, nVidia, Sequence alignment, Tesla V100

February 16, 2020 by hgpu

Parallel scalable simulations of biological neural networks using TensorFlow: A beginner’s guide

Saptarshi Soham Mohanta, Collins Assisi

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Tags: Biology, Computer science, CUDA, Deep learning, Differential equations, Machine learning, Neural networks, nVidia, ODEs, Ordinary differential equations, Package, Partial differential equations, PDEs, Python, TensorFlow, Tutorial

June 12, 2019 by hgpu

ASW: Accelerating Smith-Waterman Algorithm on Coupled CPU-GPU Architecture

Huihui Zou, Shanjiang Tang, Ce Yu, Hao Fu, Yusen Li, Wenjie Tang

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Tags: Algorithms, APU, Bioinformatics, Biology, CUDA, Heterogeneous systems, nVidia, nVidia GeForce GTX 750, OpenCL, Sequence alignment, Smith-Waterman algorithm

December 9, 2018 by hgpu

SWIFOLD: Smith-Waterman implementation on FPGA with OpenCL for long DNA sequences

Enzo Rucci, Carlos Garcia, Guillermo Botella, Armando De Giusti, Marcelo Naiouf, Manuel Prieto-Matias

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Tags: Algorithms, Biology, FPGA, OpenCL, Package, Smith-Waterman algorithm

November 25, 2018 by hgpu

Interactive GPU active contours for segmenting inhomogeneous objects

Chris G. Willcocks, Philip T. G. Jackson, Carl J. Nelson, Amar V. Nasrulloh, Boguslaw Obara

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Tags: Biology, Image processing, Medicine, nVidia, nVidia GeForce GTX Titan X, OpenCL, Package

February 9, 2018 by hgpu

Fast and Flexible GPU Accelerated Binding Free Energy Calculations within the AMBER Molecular Dynamics Package

Daniel J. Mermelstein, Charles Lin, Gard Nelson, Rachael Kretsch, J. Andrew McCammon, Ross C. Walker

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Tags: Algorithms, Bioinformatics, Biology, CUDA, Molecular dynamics, nVidia, nVidia GeForce GTX 1080 Ti, nVidia GeForce GTX Titan X

January 20, 2018 by hgpu

pyPaSWAS: Python-based multi-core CPU and GPU sequence alignment

Sven Warris, N. Roshan N. Timal, Marcel Kempenaar, Arne M. Poortinga, Henri van de Geest, Ana L. Varbanescu, Jan-Peter Nap

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Tags: Bioinformatics, Biology, CUDA, nVidia, nVidia GeForce GTX 1070, OpenCL, Package, Python, Sequence alignment, Smith-Waterman algorithm

January 13, 2018 by hgpu

CATO: automatic source transformation to apply HPC frameworks with minimal user interaction

Compiler-assisted distribution of OpenMP code for improved scalability

ADIOS2.jl: a Julia interface to ADIOS2

Julia as a unifying end-to-end workflow language on the Frontier exascale system

Code generated HPC Kernels Using Llama-2-70b

Comparing Llama-2 and GPT-3 LLMs for HPC kernels generation

Scope is all you need: Transforming LLMs for HPC Code

Scope is all you need: Transforming LLMs for HPC Code

pocl - Portable Computing Language

PoCL-R: An Open Standard Based Offloading Layer for Heterogeneous Multi-Access Edge Computing with Server Side Scalability

HPAC-Offload: Accelerating HPC Applications with Portable Approximate Computing on the GPU

HPAC-Offload: Accelerating HPC Applications with Portable Approximate Computing on the GPU

openCLDispatcher

Novel insights on atomic synchronization for sort-based group-by on GPUs

CEED Benchmarks

Performant low-order matrix-free finite element kernels on GPU architectures

Sieve: Stratified GPU-Compute Workload Sampling

Sieve: Stratified GPU-Compute Workload Sampling

EngineCL: Usability and Performance in Heterogeneous Computing

Mashing load balancing algorithm to boost hybrid kernels in molecular dynamics simulations

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