Pinned Repositories
DataDrivenEstimator
A package of data driven estimators for thermochemistry and kinetics
AutomaticReactionDiscovery
Using quantum chemical computation to find important reactions without requiring human intuition.
autoQM
A Software for Large Scale Quantum Mechanic Calculations
DataDrivenEstimator
A package of major data driven estimators for thermochemistry and kinetics
nips17-rexgen
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network
psi4public
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
reinforcement-learning
Implementation of Reinforcement Learning Algorithms. Python, OpenAI Gym, Tensorflow. Exercises and Solutions to accompany Sutton's Book and David Silver's course.
RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).
yplitw's Repositories
yplitw/AutomaticReactionDiscovery
Using quantum chemical computation to find important reactions without requiring human intuition.
yplitw/autoQM
A Software for Large Scale Quantum Mechanic Calculations
yplitw/DataDrivenEstimator
A package of major data driven estimators for thermochemistry and kinetics
yplitw/nips17-rexgen
Predicting Organic Reaction Outcomes with Weisfeiler-Lehman Network
yplitw/psi4public
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
yplitw/reinforcement-learning
Implementation of Reinforcement Learning Algorithms. Python, OpenAI Gym, Tensorflow. Exercises and Solutions to accompany Sutton's Book and David Silver's course.
yplitw/RMG-database
The database of chemical parameters used with Reaction Mechanism Generator
yplitw/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).