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)
  • Gas-Conditioned Message Passing Graph Neural Network for Permeability Prediction in Polymeric Membranes. K. Mukherjee, Z. Zhang, M. Alshammasi, M. G. Hashim, H. H. Naji, Z. A. Aithan, J. A. Badra, J. Yagoubi, H. B. Tuwailib, A. Hayek, and V. Ganesan. (2026)

List of Publications

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

  • 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]