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Python-Based Quantum Chemistry Calculations with GPU Acceleration

Xiaojie Wu, Qiming Sun, Zhichen Pu, Tianze Zheng, Wenzhi Ma, Wen Yan, Xia Yu, Zhengxiao Wu, Mian Huo, Xiang Li, Weiluo Ren, Sheng Gong, Yumin Zhang, Weihao Gao

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Tags: Chemical Physics, Chemistry, Computational Physics, CUDA, nVidia, nVidia A100, Package, Python, Quantum Physics

April 21, 2024 by hgpu

QArray: a GPU-accelerated constant capacitance model simulator for large quantum dot arrays

Barnaby van Straaten, Joseph Hickie, Lucas Schorling, Jonas Schuff, Federico Fedele, Natalia Ares

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Tags: Condensed matter, Machine learning, Mesoscale and Nanoscale Physics, nVidia, nVidia GeForce GTX 1080 Ti, Package, Physics, Python, Rust

April 14, 2024 by hgpu

gpu_tracker: Python package for tracking and profiling GPU utilization in both desktop and high-performance computing environments

Erik D. Huckvale, Hunter N.B. Moseley

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Tags: Computer science, CUDA, nVidia, Package, Performance, Profiling, Python

April 7, 2024 by hgpu

Spyx: A Library for Just-In-Time Compiled Optimization of Spiking Neural Networks

Kade M. Heckel, Thomas Nowotny

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Tags: Artificial intelligence, Computer science, CUDA, Deep learning, Neural networks, nVidia, nVidia RTX A6000, Package, Python

March 3, 2024 by hgpu

APPy: Annotated Parallelism for Python on GPUs

Tong Zhou, Jun Shirako, Vivek Sarkar

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Tags: Code generation, Compilers, Computer science, CUDA, Machine learning, nVidia, nVidia GeForce RTX 3090, Python

February 25, 2024 by hgpu

Domain-Specific Code Language Models: Unraveling the Potential for HPC Codes and Tasks

Tal Kadosh, Niranjan Hasabnis, Vy A. Vo, Nadav Schneider, Neva Krien, Mihai Capota, Abdul Wasay, Nesreen Ahmed, Ted Willke, Guy Tamir, Yuval Pinter, Timothy Mattson, Gal Oren

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Tags: AI, Code generation, Computer science, Heterogeneous systems, HPC, nVidia, nVidia A40, OpenMP, Package, Python

January 7, 2024 by hgpu

GT4Py: High Performance Stencils for Weather and Climate Applications using Python

Enrique G. Paredes, Linus Groner, Stefano Ubbiali, Hannes Vogt, Alberto Madonna, Kean Mariotti, Felipe Cruz, Lucas Benedicic, Mauro Bianco, Joost VandeVondele, Thomas C. Schulthess

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Tags: CUDA, Earth and Space Sciences, nVidia, Package, performance portability, Python, Stencil computation, Tesla P100, Weather prediction

November 27, 2023 by hgpu

Frameworks in Medical Image Analysis with Deep Neural Networks

Dominik Müller

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Tags: Computed tomography, CT, Deep learning, Image processing, Medicine, Microscopy, Neural networks, nVidia, nVidia Titan RTX, Package, Python, Thesis, Tomography

November 27, 2023 by hgpu

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

Pedro Valero-Lara, Alexis Huante, Mustafa Al Lail, William F. Godoy, Keita Teranishi, Prasanna Balaprakash, Jeffrey S. Vetter

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Tags: Code generation, Computer science, CUDA, Deep learning, Fortran, HIP, HPC, nVidia, OpenACC, OpenMP, Package, Python

September 17, 2023 by hgpu

Evaluation of OpenAI Codex for HPC Parallel Programming Models Kernel Generation

William F. Godoy, Pedro Valero-Lara, Keita Teranishi, Prasanna Balaprakash, Jeffrey S. Vetter

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Tags: AI, Artificial intelligence, Benchmarking, Code generation, Computer science, CUDA, Fortran, HPC, Julia, nVidia, OpenACC, OpenMP, Package, Python

July 2, 2023 by hgpu

PyTorch Hyperparameter Tuning – A Tutorial for spotPython

Thomas Bartz-Beielstein

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Tags: Computer science, Deep learning, Package, Python, PyTorch, Tutorial

May 28, 2023 by hgpu

Kernel Tuning Toolkit

Filip Petrovič, Jiří Filipovič

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Tags: Computer science, CUDA, nVidia, nVidia GeForce GTX 1070, nVidia GeForce GTX 680, nVidia GeForce GTX 750, nVidia GeForce RTX 2080 Ti, OpenCL, Package, Performance, Python, Vulkan

April 16, 2023 by hgpu

SimSYCL: Synchronous, single-threaded, library-only SYCL implementation for debugging and verification

SimSYCL: A SYCL Implementation Targeting Development, Debugging, Simulation and Conformance

GPU plugin for PySCF

Python-Based Quantum Chemistry Calculations with GPU Acceleration

QArray

QArray: a GPU-accelerated constant capacitance model simulator for large quantum dot arrays

Celerity: High-level C++ for Accelerator Clusters

Balancing Tracking Granularity and Parallelism in Many-Task Systems: The Horizons Approach

gpu_tracker: Context manager and CLI that tracks the computational-resource-usage of a code block or shell command, particularly the GPU usage

gpu_tracker: Python package for tracking and profiling GPU utilization in both desktop and high-performance computing environments

CIFAR-10 Airbench: 94% on CIFAR-10 in 3.29 second

94% on CIFAR-10 in 3.29 Seconds on a Single GPU

LOOPer: a polyhedral compiler for expressing fast and portable data parallel algorithms

LOOPer: A Learned Automatic Code Optimizer For Polyhedral Compilers

OpenMC Monte Carlo Code

Performance Portable Monte Carlo Particle Transport on Intel, NVIDIA, and AMD GPUs

Polygeist: C/C++ frontend for MLIR

Retargeting and Respecializing GPU Workloads for Performance Portability

Parallel Gaussian process with kernel approximation in CUDA

Parallel Gaussian process with kernel approximation in CUDA

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