AI assisted Search for Atmospheric CO2 Capture

Carbon capture technologies is an important tool for mitigating climate change. In recent years, polymer membrane separation methods have emerged as a promising technology for separating CO2 and other green house gases from the atmosphere. Designing new polymers for such tasks is quite difficult. In this work we look at machine learning based methods to search for new polymer designs optimized for CO2 separation. An ensemble ML models is trained on a large database of molecules to predict permeabilities of CO2/N2 and CO2/O2 pairs. We then use search based optimization to discover new polymers that surpass existing polymer designs. Simulations are then done to verify the predicted performance of the new designs. Overall result suggests that ML based search can be used to discover new polymers optimized for carbon capture.