/xitorch

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

xitorch: differentiable scientific computing library

xitorch is a PyTorch-based library of differentiable functions and functionals that can be widely used in scientific computing applications as well as deep learning.

The documentation can be found at: https://xitorch.readthedocs.io/

Modules

  • linalg: Linear algebra and sparse linear algebra module
  • optimize: Optimization and root finder module
  • integrate: Quadrature and integration module

Requirements

  • python 3.6 or higher
  • pytorch 1.6 or higher (install here)

Getting started

After fulfilling all the requirements, type the commands below to install xitorch

git clone https://github.com/xitorch/xitorch/
cd xitorch
python -m pip install -e .

Gallery

Neural mirror design (example 01):

neural mirror design

Initial velocity optimization in molecular dynamics (example 02):

molecular dynamics