EPoly_LitMining_ColorPred

Demos and supporting data for literature mining and color prediction of electrochromic polymers (ECPs) to enable autonomous experimentation.

Installation

We recommend installing the package by following the instructions below.

conda create --name env-ecp python=3.11
conda activate env-ecp
git clone https://github.com/polybot-nexus/EPoly_LitMining_ColorPred.git
cd EPoly_LitMining_ColorPred
python -m pip install -r requirements.txt

Demostrations

Demo 1: Literature Mining workflow

Large language model (LLM) assisted extraction of chemical information. See demo1.ipynb.

Demo 2: ECPs color prediction webapp

A transformer model for predicting CIELab and Absorption spectra of ECPs. Visit https://polybot-ecps.streamlit.app/.

Other Demostrations

• database_analysis.ipynb Plotting the statistics on our database and analysing the trends.
• model_comparison.ipynb Comparison of several models on literature data.

Train your own models based on the prefered monomer representation

To train your own models you can refer to the co-polymer-set-transformer repository:

https://github.com/polybot-nexus/co-polymer-set-transformer