john chuang's Projects
OpenMM tutorial for the MSBS course
Quickstart Python tutorials helping molecular dynamics practitioners get up to speed with OpenMM
š A collection of Python notebooks for learning and experimenting with OpenVINO š
Introductory tutorial on TPS, committor analysis, and (MS)TIS with OpenPathSampling
List of molecular design using Generative AI and Deep Learning
This repository is associated to the paper "In silico rationalisation of selectivity and reactivity in Pd-catalysed C-H activation reactions"
Parallel global optimization of gas phase and surface systems
A series of Jupyter notebooks developed to help students solve physical-chemistry problems.
Files used in TMP Chem videos on physical chemistry
PIMC++ : Path Integral Monte Carlo suite
a Python library for building atomic neural networks
Software for creating publication-quality figures
Master the essential skills needed to recognize and solve complex real-world problems with Machine Learning and Deep Learning by leveraging the highly popular Python Machine Learning Eco-system.
Practical Cheminformatics Tutorials
C++ Programming Tutorial in Chemistry
Open-Source Quantum Chemistry ā an electronic structure package in C++ driven by Python
Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.
Combining Psi4 and Numpy for education and development.
Python for chemoinformatics
PyDock Tutorial
Graph signal processing tutorial, presented at the GraphSiP summer school.
Teaching Utility for Classical Atomistic Simulation.
A Python solver for the 1D Schrodinger equation