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DOE OSTI · 2281398

Combining Molecular Simulations and Machine Learning to Comprehensively Explore Adsorption Space (Final Report)

Medford, Andrew James·Sholl, David
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Abstract

This is the final report for the project "Combining Molecular Simulations and Machine Learning to Comprehensively Explore Adsorption Space". The central aim of this project was to develop modeling tools that vastly increase the diversity of molecules for which reliable adsorption isotherms in nanoporous materials are available. Within the project, molecular simulation data for a diverse set of examples was combined with machine-learning (ML) methods to rapidly predict adsorption equilibria in crystalline nanoporous materials (primarily MOFs).

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Medford, Andrew James, Sholl, David. 2023-06-01. Combining Molecular Simulations and Machine Learning to Comprehensively Explore Adsorption Space (Final Report). https://doi.org/10.2172/2281398

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