Sci-Py-PuPPy-talk

Jupyter notebook from Feb 21 2019 Seattle Scientific Computing meetup Slides and code

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Scientific Computing with PyTorch
A Quantum Mechanics Example

Dr. Donald B Kinghorn
Puget Systems

A Quantum Mechanics problem coded up in PyTorch?! Sure! Why not?

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Reference Blog Posts @ https://www.pugetsystems.com/all_hpc.php

• Doing Quantum Mechanics with a Machine Learning Framework: PyTorch and Correlated Gaussian Wavefunctions: Part 1) Introduction

• PyTorch for Scientific Computing - Quantum Mechanics Example Part 2) Program Before Code Optimizations

• PyTorch for Scientific Computing - Quantum Mechanics Example Part 3) Code Optimizations - Batched Matrix Operations, Cholesky Decomposition and Inverse

• PyTorch for Scientific Computing - Quantum Mechanics Example Part 4) Full Code Optimizations -- 16000 times faster on a Titan V GPU

• New to Pytorch? Why You Should Consider PyTorch (includes Install and a few examples)