polymer-informatics

There are 3 repositories under polymer-informatics topic.

RadonPy / RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
modeling polymer simulation molecular-dynamics molecular-dynamics-simulation data-driven-design data-science high-throughput-computing lammps materials-informatics materials-science polymer-simulation psi4 rdkit polymer-informatics
Language:Python 122
Ramprasad-Group / polygnn
polyGNN is a Python library to automate ML model training for polymer informatics.
artificial-intelligence data-driven-design data-science graph-neural-network machine-learning materials-informatics materials-science polymer polymer-informatics rdkit
Language:Python 28
hkqiu / Unified_ML4Polymers
Unified machine learning model for predicting polymer properties through human language instructions
cheminformatics polymer polymer-informatics
Language:HTML 10
hkqiu / DataAugmentation4SmallData
Data enhancement scheme for addressing the dilemma of small data on machine learning for polymer.
machine-learning polymer polymer-informatics
Language:Jupyter Notebook 4
rishigurnani / polygnn_kit
A package for performing operations on infinite polymers.
polymer-informatics rdkit
Language:Python 0
PolymatGIQ / ANN_reactivity_ratios
ANN for reactivity ratios in FRP
artificial-neural-networks machine-learning polymer-informatics polymerization
Language:Python