Automated Synthesis of Metal-Organic Frameworks using Graph Grammars and Monte Carlo Tree Search

Graduate Thesis Or Dissertation

Public Deposited

Citeable URL: https://ir.library.oregonstate.edu/concern/graduate_thesis_or_dissertations/nc580v52z

Descriptions

Attribute Name	Values
Creator	Zhang, Hongyang
Abstract	In this work, a fully automated approach to synthesis Metal-Organic Frameworks is presented. We use graph to represent the structure of Metal-organic Frameworks and use graph grammars which are backbone rules and functional group rules to generate metal-organic framework. For a given parameter value of the user defined metal-organic framework, the design space is searched to find the candidate metal-organic framework which has very close parameter value by using Monte Carlo Tree Search. To test the effectiveness of Monte Carlo Tree Search, we choose random search as baseline to compare with Monte Carlo Tree Search. The results from using three different evaluation function prove the superior performance of Monte Carlo Tree Search.
License	All rights reserved
Resource Type	Masters Thesis
Date Issued	2021-12-09
Degree Level	Master's
Degree Name	Master of Science (M.S.)
Degree Field	Mechanical Engineering
Degree Grantor	Oregon State University
Commencement Year	2022
Advisor	Campbell, Matt I.
Committee Member	Simon, Cory Hoyle, Christopher Cotilla-Sanchez, Eduardo
Academic Affiliation	Mechanical, Industrial, and Manufacturing Engineering
Rights Statement	In Copyright
Publisher	Oregon State University
Peer Reviewed	No
Language	English [eng]

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