Predictive model of PDP oxidation reaction with machine learning approach
Zhang, Minxing
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https://hdl.handle.net/2142/121958
Description
Title
Predictive model of PDP oxidation reaction with machine learning approach
Author(s)
Zhang, Minxing
Issue Date
2023-11-20
Director of Research (if dissertation) or Advisor (if thesis)
White, Christina
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
M.S.
Degree Level
Thesis
Keyword(s)
Organic chemistry
computational chemistry
machine learning
Abstract
A new machine learning based model, predicting reactive site of substrate using PDP catalyst, was under construction. My job was to generate computation data using DFT methods. One set of features the model would use was computational data generated by Gaussian. The new model took NPA charges, IR frequency, and calculated NMR data as input. Each descriptor also directly reflected the fundamental chemical property of the substrate. This new model could potentially empower the synthesis planning for pharmaceutical industry. The text would discuss the operation process, the use of each major descriptor, and the substrate set.
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