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Multi-Modal Polymer Property Prediction

Overview

This project includes the training process of multi-modal polymer property prediction.

Environment

  • python
  • pytroch
  • RDKit
  • numpy
  • pandas

Tips: Using code conda install -c rdkit rdkit can help you install package RDKit quickly.

The install time is near 10-15 minutes.

Usage

For multi-modal polymer representations:

1.Descriptors

We use Mordred to calculate various of monomer descriptors (https://github.com/mordred-descriptor/mordred). Then we apply a feature downselection process to filter the optimized descriptors (https://github.com/PV-Lab/MLforCOE).

2.Sequence and Graph Representations

The construction of sequence and graph representations can be found in ./chemreprop/features/seq_featurization.py and ./chemreprop/features/featurization.py

Demo training and predicting codes can be seen in ./run.sh

Acknowledgements

We thank all cited codes in github, which are all quite helpful for realizing our work.

Contact

[email protected]

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