In Peer Review

  • Exploring data-centric machine learning and hybrid modeling for carbon dioxide stripping in mammalian cell cultures. K Mukherjee, C. Sirasitthichoke, R. Wheaton, and I. Shandil. (2025)

Just Accepted

  • Expanding Cluster, Enhancing Adsorption: Investigating the Role of Electrostatic Configurations on Water Vapor Adsorption. K Mukherjee, McKayla Zastrow, and YJ Colón. (2025) [link]

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]