Pinned Repositories
auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Automated-Atomic-Force-Microscopy-Image-Analysis
ChemPlot
A python package for chemical space visualization.
common-software-install-scripts
scripts for installing common software
dgl-lifesci
Python package for graph neural networks in chemistry and biology
dotfiles
Collect common dotfiles for vim, bash, tmux, et al.
gcgnn
GCNN_PI_glass_transition
guidemol
GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
MembraneProtein
ShiqianTan's Repositories
ShiqianTan/auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
ShiqianTan/Automated-Atomic-Force-Microscopy-Image-Analysis
ShiqianTan/ChemPlot
A python package for chemical space visualization.
ShiqianTan/common-software-install-scripts
scripts for installing common software
ShiqianTan/dgl-lifesci
Python package for graph neural networks in chemistry and biology
ShiqianTan/dotfiles
Collect common dotfiles for vim, bash, tmux, et al.
ShiqianTan/gcgnn
ShiqianTan/GCNN_PI_glass_transition
ShiqianTan/guidemol
GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit
ShiqianTan/MembraneProtein
ShiqianTan/ML
ShiqianTan/zotero-scihub
A plugin that will automatically download PDFs of zotero items from sci-hub
ShiqianTan/MMPolymer
[CIKM2024] The official implementation of "MMPolymer: A Multimodal Multitask Pretraining Framework for Polymer Property Prediction"
ShiqianTan/MTL_ChiParameter
Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
ShiqianTan/Perovskite-ML
Comparative Analysis of Conventional Machine Learning and Graph Neural Network Models for Perovskite Property Prediction
ShiqianTan/PolyCL
ShiqianTan/polyga
ShiqianTan/polymer-chemprop-data
Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
ShiqianTan/prediction-of-water-solubility
Supporting Information for "Prediction of Organic Compound Aqueous Solubility Using Interpretable Machine Learning"
ShiqianTan/pretrain-gnns
Strategies for Pre-training Graph Neural Networks
ShiqianTan/Reversible-Propagation-Copolymerization-Reactivity-Ratios
ShiqianTan/smilesDrawer
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.
ShiqianTan/Strengthened_GCN_Model_for_Polymer_Tg
This project contains graph con model which can be used to predict Tg of polymers.
ShiqianTan/UQ-polymer-Tg
Uncertainty quantification of glass transition temperature for polymers in machine learning.