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Zachary P. Smith

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#artificial intelligence Open access Sep 2026

Atoms to Processes: The Role of Artificial Intelligence and Machine Learning in Chemical Engineering

The rapid maturation of artificial intelligence (AI) and machine learning (ML) has catalyzed a profound shift in how chemical engineering problems are formulated, analyzed, and solved. Advances in computing, data availability, and learning algorithms have enabled AI/ML methods to impact applications spanning atomic-s...

Michael Baldea, L. Broadbelt, M. Ierapetritou et al. · Industrial & Engineering... · 0 citations

Sep 2026

Molecular Simulation and Multistate Analysis for Efficient Property Estimation in Polymeric Systems: A Case Study on PIM-1

In the present study, an application of the Multistate Bennett Acceptance Ratio (MBAR) method to analyze results from molecular simulations of polymeric systems is presented. Thermodynamic properties and gas sorption isotherms of PIM-1, a polymer of intrinsic microporosity, over a broad range of thermodynamic states...

C. G. Aimoli, Zachary P. Smith · Journal of Chemical Theory a... · 0 citations