ML_RateConstants

Using machine learning to predict rate constants for various reactions in combustion models

How to use

It is recommended to create a new conda environment to run this project

conda create -n ml_k python=3.7
conda activate ml_k
pip install -r requirements.txt

Before training the model, prepare the dataset using the following script:

ML_RateConstants/rxnfp_schwaller/generate_rxnfp.py

If one wants to train one's own model to generate reaction fingerprints, please refer to:

ML_RateConstants/rxnfp_schwaller/fine_tune.py

More details on the reaction fingerprints generation, please go to:

https://rxn4chemistry.github.io/rxnfp//index.html