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Full-Text Articles in Physical Sciences and Mathematics
Small Molecule Activation By Transition Metal Complexes: Studies With Quantum Mechanical And Machine Learning Methodologies, Justin Kyle Kirkland
Small Molecule Activation By Transition Metal Complexes: Studies With Quantum Mechanical And Machine Learning Methodologies, Justin Kyle Kirkland
Doctoral Dissertations
One of the largest areas of study in the fields of chemistry and engineering is that of activation of small molecules such as nitrogen, oxygen and methane. Herein we study the activation of such molecules by transition metal compounds using quantum mechanical methods in order to understand the complex chemistry behind these processes. By understanding these processes, we can design and propose novel catalytic species, and through the use of data-driven machine learning methods, we are able to accelerate materials discovery.
Machine Learning With Topological Data Analysis, Ephraim Robert Love
Machine Learning With Topological Data Analysis, Ephraim Robert Love
Doctoral Dissertations
Topological Data Analysis (TDA) is a relatively new focus in the fields of statistics and machine learning. Methods of exploiting the geometry of data, such as clustering, have proven theoretically and empirically invaluable. TDA provides a general framework within which to study topological invariants (shapes) of data, which are more robust to noise and can recover information on higher dimensional features than immediately apparent in the data. A common tool for conducting TDA is persistence homology, which measures the significance of these invariants. Persistence homology has prominent realizations in methods of data visualization, statistics and machine learning. Extending ML with …