List of Publications

  • Active learning for efficient navigation of multi-component gas adsorption landscapes in MOFs. K Mukherjee, Etinosa Osaro, and YJ Colón. Digital Discovery, RSC (2023) [link]

  • Active learning for adsorption simulations: evaluation, criteria analysis, and recommendations for metal-organic frameworks. Etinosa Osaro, K Mukherjee, and YJ Colón. Industrial and Engineering Chemistry Research, ACS (2023) [link]

  • Understanding structure-property relationships of MOFs for gas sensing through Henry’s constants. J Gonzalez, K Mukherjee and YJ Colón. Journal of Chemical Engineering and Data, ACS (2022) (*shared first author) [link]

  • Sequential Design of Adsorption Simulations in Metal-Organic Frameworks. K Mukherjee, AW Dowling, and YJ Colón. Molecular Systems Design and Engineering, RSC (2022) [link]

  • Machine Learning and descriptor selection for the computational discovery of metal-organic frameworks. K Mukherjee, and YJ. Colón. Molecular Simulation, Taylor and Francis (2021) [link]