Molecular dynamics and Monte Carlo soft matter simulation on GPUs.

ParaMonte: Parallel Monte Carlo and Machine Learning Library for Python, MATLAB, Fortran, C++, C.

Welcome to Machine Learning: Zero to Hero: From the fundamentals of machine learning to advanced techniques like regressions, classification, clustering, Neural Networks, OpenCV, Recommendation Eng…

OpenMM implementation of MOFF, MRG-CG, and HPS models.

Jupyter notebooks and data for incorporating programming into chemistry courses

Scientific Computing for Chemists text for teaching basic computing skills to chemistry students using Python, Jupyter notebooks, and the SciPy stack. This text makes use of a variety of packages i…

Best Practices article (intended for LiveCoMS) treating simulation software validation and physical validation

A curated list of online chemical engineering education resources

Jupyter kernel for the C++ programming language