Optimizing The CO2 Uptake of Metal-Organic Frameworks Using Thompson Sampling

Project 9:
Optimizing The CO2 Uptake of Metal-Organic Frameworks Using Thompson Sampling

Project leads

Ray Zhu (University of Chicago) @Ray16

Contributors

Oliver Tang (University of Chicago) @oytang
Suraj Sudhakar (University of Chicago) @surajsudhakar99
Jaehee Park (University of Chicago) @wogml1997
Rija Ansari (National Research Council) @rija-ansari

GitHub repository

github.com/AC-BO-Hackathon/real-world-pme-no-hikari

Optimizing The CO2 Uptake of Metal-Organic Frameworks Using Thompson Sampling

Metal-organic frameworks are nanoporous materials that shows great promise for carbon capture at large scale. In this work, we adopt the CRAFTED MOF dataset and build Bayesian optimization model with Thompson sampling acquisition function to perform candidate selection for MOfs with high CO2 uptake. We benchmark Thompson sampling against random sampling method to compare their performance in finding high-performers.

Check out our submission post on LinkedIn!

References:

Oliveira, Felipe Lopes, et al. “CRAFTED: An exploratory database of simulated adsorption isotherms of metal-organic frameworks.” Scientific Data 10.1 (2023): 230.