polymer genome
Figure 6 from kim, et al., (2018) J. Phys. Chem. C. https://doi.org/10.1021/acs.jpcc.8b02913
Polymer genome is an online platform for prediction of polymer properties and design. Polymers can be input through drawing or by specifying the SMILES string.
Read the publications: https://doi.org/10.1021/acs.jpcc.8b02913
Membrane transport modeling
The membrane transport model simulates the permeation of complex mixtures through polymer membranes utilizing transport parameters predicted by Polymer Genome. The integration of machine learning predictors for diffusion and sorption properties of molecules with the transport simulation enables the rapid screening of polymer membranes prior to physical experimentation for the separation of complex liquid mixtures.
Read the relevant publications: https://www.nature.com/articles/s41467-023-40257-2
https://www.sciencedirect.com/science/article/pii/S0376738824009402
https://www.sciencedirect.com/science/article/pii/S0376738821007110
