In Preparation

  • A Hybrid Machine Learning Approach for Prediction of Multi-component Vapor Mixture Adsorption Equilibria via Thermodynamically Consistent Real Adsorbed Solution Theory. K Mukherjee, A. Bakare, D. O. Abranches, A. Dowling, and YJ. Colón.

  • Thermodynamically-Informed Gaussian Process Hybrid Models for Binary Gas Adsorption. A. W. Dowling, Z. Cheng, K Mukherjee, A. Bakare, and YJ. Colón.

  • Interpolation Is Not Understanding: A Benchmark Revealing the Thermodynamic Limits of Symbolic Regression for Adsorption Extrapolation Compared to Classical Models. S. Kokonda, K Mukherjee, and YJ. Colón.

In Peer Review

  • Mechanistic Origins of Gas Transport Selectivity in Functionalized 6FDA-CARDO Polyimides. Z. Zhang, K Mukherjee, M. S. Alshammasi, H. H. Naji, M. G. Hashim, Z. A. Aithan, J. A. Badra, N. Marioni, J. Liu, and A. M. Hayek.

  • Gaussian Process Transfer Active Learning for Data-Efficient Gas Mixtures Adsorption Predictions in Metal Organic Frameworks (MOFs). A. Bakare, E. Osaro, K Mukherjee, Z. Cheng, A. Dowling, and YJ. Colón.

  • 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. [preprint]

  • 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.

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 41 (27), 17668-17678 (2025) [link]

  • Active learning for efficient navigation of multi-component gas adsorption landscapes in a MOF. K Mukherjee, Etinosa Osaro, and YJ Colón. Digital Discovery, RSC 2 (5), 1506-1521 (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 62 (33), 13009-13024 (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 68 (1), 291-302 (2023) (*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 7 (3), 248-259 (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 47 (10-11), 857-877 (2021) [link]