Pinned Repositories
auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
autodE
automated reaction profile generation
awesome-python-chemistry
A curated list of Python packages related to chemistry
bayespoly
Bayesian optimization code for Bayesian-Optimization-Assisted Discovery of Stereoselective Aluminum Complexes for Ring-Opening Polymerization of Racemic Lactide.
Bigraph
Bipartite-network link prediction in Python
catalyst-repurposing
ongoing work on repurposing ligand designs for pd/ni catalysis
cdkbook
Groovy Cheminformatics with the Chemistry Development Kit
cookiecutter-data-science
A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.
dl-chem-101
Example implementations of common machine learning projects in chemistry.
gptchem
yinpokwong's Repositories
yinpokwong/auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
yinpokwong/autodE
automated reaction profile generation
yinpokwong/awesome-python-chemistry
A curated list of Python packages related to chemistry
yinpokwong/bayespoly
Bayesian optimization code for Bayesian-Optimization-Assisted Discovery of Stereoselective Aluminum Complexes for Ring-Opening Polymerization of Racemic Lactide.
yinpokwong/Bigraph
Bipartite-network link prediction in Python
yinpokwong/catalyst-repurposing
ongoing work on repurposing ligand designs for pd/ni catalysis
yinpokwong/cdkbook
Groovy Cheminformatics with the Chemistry Development Kit
yinpokwong/cookiecutter-data-science
A logical, reasonably standardized, but flexible project structure for doing and sharing data science work.
yinpokwong/dl-chem-101
Example implementations of common machine learning projects in chemistry.
yinpokwong/gptchem
yinpokwong/GraphMVP
Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)
yinpokwong/HyDGL
Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
yinpokwong/HyperNetX
Python package for hypergraph analysis and visualization.
yinpokwong/Knowledge_transfer_with_Tanimoto_similarity
Code for the paper - Quantifying applicability domain transferability using Tanimoto similarity: a toxicological perspective
yinpokwong/LPbyCD
Link prediction by community detection
yinpokwong/MatKG
Code Base for MatKG Dataset paper
yinpokwong/MF-NSS
yinpokwong/ML_QTAIM
yinpokwong/ostwalprasad.github.io
collection of ML notebooks and blog.
yinpokwong/pikachu
Python-based Informatics Kit for Analysing Chemical Units
yinpokwong/Script_im
Scripts for computational investigations of large and flexible chemical systems based on the conformation labelling system, ONIOM calculations in Python 3
yinpokwong/textreact
yinpokwong/tmQMg
Repository for the tmQMg dataset files and analysis scripts.
yinpokwong/VRAI-selectivity
Codes from VRAI-selectivity: calculation of selectivity beyond transition state theory publication [S. Lee and J. M. Goodman, Org. Biomol. Chem., 2021, 19, 3940-3947]