SPARKLE

This repository contains the information about the SPARKLE framework in “Efficient discovery of high-performance organic electrode materials using a multi-objective interpretable machine learning framework.”

Generated Results

./SolvationEnergy and ./SpecificEnergy folders data files for the respective models.

Results Replication

code contains the necessary code and data files to replicate the results. Reproduced results can be compared to the data files in ./SolvationEnergy and ./SpecificEnergy.

Dependencies

1. Mordred Descriptors (https://github.com/mordred-descriptor/mordred) : Python package for calculating molecular descriptors which can be installed using pip install mordred
2. SISSO (https://github.com/rouyang2017/SISSO): Program used for building the models. Fortran implemented package for SISSO.