Predicting functional groups from IR Spectra

This repository contains scripts to train a convolutional neural network (CNN) to predict the functional groups present in an IR spectrum. I.e., for a set of wavelengths and corresponding absorbance values, the model should predict the functional groups present.

How to Use

1. Download MLKoji IR data and place in folder '0'.
2. Create a virtual environment and install dependencies:
   $ pip install -r requirements.txt
   
3. Run files in this order:
   a. split_data.py
   b. hyperparameter_optimization.py
   c. train_model.py (update based on results of hyperparameter optimization)
   d. optimal_thresholding.py
   e. evaluation.py
   

Acknowledgments

This project includes the following open-source components:

• Algorithm for identifying functional groups from SMILES in ifg.py: Adapted from Richard Hall and Guillaume Godin in RDKit's repository (https://github.com/rdkit/rdkit/blob/master/Contrib/IFG/ifg.py)
• CNN model architecture in hyperparameter_optimization.py: Adapted from https://github.com/gj475/irchracterizationcnn/tree/main
  

The IR spectra used was taken by Koji Nakanishi.