Copolymer informatics with multi-task neural networks

This is the code for the paper "Copolymer Informatics with Multitask Deep Neural Networks" published at Macromolecules (or Arxiv). It has two notebooks: The cross-validation models are trained in cv_model.ipynb and the meta learner is training in meta_learner.ipynb. The meta learner is deployed at https://polymergenome.org.

Install

1. Poetry must be installed

curl -sSL https://raw.githubusercontent.com/python-poetry/poetry/master/get-poetry.py | python

2. Clone project (SSH key must be added to your GitHub settings)

git clone git@github.com:Ramprasad-Group/copolymer_informatics.git
cd copolymer_informatics

3. Install environment

poetry config virtualenvs.in-project true
poetry install

How to use

Make sure the correct environment is selected and the library path is set.

cv_model.ipynb - Train the cross-validation models

meta_learner.ipynb - Train the meta learner