Development of Machine Learning and Molecular Simulation Approaches to Accelerate the Discovery of Porous Materials for Energy-Relevant Applications

In collaboration with other members of the project, researchers at Northwestern University will perform the following tasks as part of this project: Make further developments to molecular simulation software as needed (Theme C.1). Develop machine learning models (Theme C.2). Develop and update a database of nanoporous material structures and simulated adsorption data (Theme C.3). Perform research using machine learning with energy histograms (Theme D.1). Perform research using machine learning for inverse design (Theme D.4). Perform research on adsorption cooling and hysteresis (Theme E). Perform research on complex mixtures (Theme F).