Creation of Polymer Datasets with Targeted Backbones for Screening of High-Performance Membranes for Gas Separation

Surya Prakash Tiwari et al., submitted to JCIM 2023.

This repository includes the experimentally measured permeabilities of CO2, CH4, and N2 gasses of various polymers, their SMILES are provided along with the references for the data. Units of gas permeabilities are in Barrer. The CO2/CH4 and CO2/N2 selectivity data obtained by dividing the experimental permeabilities are also provided. These data were used for training the gas permeability and selectivity ML models used in this work.