Chen-Hsuan Huang's repositories
AutomaticReactionDiscovery
Using quantum chemical computation to find important reactions without requiring human intuition.
COSMOSAC
A Benchmark Implementation of COSMO-SAC
MARS
MARS, Molecular Assembling and Representation Suite, is a program for general purpose computer aided molecular design. This program uses an integer arry data structure to store the information of atom type, atom connectivity, and bond order of a molecule. There are also subroutines that can be used to modify the data structure in order to generate new molecules. This program is espicially useful for computer molecular design problems.
MARS-PLUS-Wins
The Windows version of MARS+ (Molecular Assembly and Representation Suite - Plus)
thermo
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
TransVAE
A Transformer Based VAE Architecture for De Novo Molecular Design