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.

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

• python 3.6 or higher
• pytorch 1.5 or higher (install here)

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

git clone https://github.com/mfkasim91/xitorch/
cd xitorch
python -m pip install -e .

Neural mirror design (example 01):

Initial velocity optimization in molecular dynamics (example 02):