THESIS
2022
1 online resource (xi, 50 pages) : illustrations (some color)
Abstract
The need to understand chemistry through data-driven analysis from a comprehensive
collection of reaction data has long been recognized, and the development of chemical reaction
databases has been conducted for decades, including commercial databases such
as Reaxys, Scifinder, or Web of Science and open-source database like the Open Reaction
Database. As a result, exploiting information in this large-scale database could accelerate
the process of addressing challenging chemistry problems. Recent developments in big
data and machine learning have revolutionized approaches for analyzing chemical data,
and successful applications of these techniques have significantly advanced the research
in chemical reactions, including reaction classification, product prediction, yield estimation,
and s...[
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The need to understand chemistry through data-driven analysis from a comprehensive
collection of reaction data has long been recognized, and the development of chemical reaction
databases has been conducted for decades, including commercial databases such
as Reaxys, Scifinder, or Web of Science and open-source database like the Open Reaction
Database. As a result, exploiting information in this large-scale database could accelerate
the process of addressing challenging chemistry problems. Recent developments in big
data and machine learning have revolutionized approaches for analyzing chemical data,
and successful applications of these techniques have significantly advanced the research
in chemical reactions, including reaction classification, product prediction, yield estimation,
and synthesis planning.
In recent years, homogeneous nickel catalysis has been extensively studied in academia
and industry. Remarkable advances have been made for many valuable reactions by using
nickel as an effective catalyst, owing to its unique reactivity and cost efficiency. It would
be beneficial to prepare a dataset to analyze this field from a fundamental point of view and provide more insight into the nickel-catalyzed reactions. We collected and analyzed
a comprehensive dataset containing important papers in the field of C-O bond activation
cross-coupling reactions and developed data mining tools to accelerate similar studies in
the future.
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