{"id":{"repo_id":"uiuc","oai_identifier":"oai:www.ideals.illinois.edu:2142/121958"},"canonical_url":"https://search.dev.ndltd.org/etd/uiuc/oai:www.ideals.illinois.edu:2142/121958","repository":{"repo_id":"uiuc","name":"University of Illinois - Urbana-Champaign","base_url":"https://www.ideals.illinois.edu/oai-pmh"},"display":{"title":"Predictive model of PDP oxidation reaction with machine learning approach","abstract":"Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms","abstract_html":"Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms","abstract_has_math":false,"creators":["Zhang, Minxing"],"institution":"University of Illinois at Urbana-Champaign","degree_name":"M.S.","degree_level":"Thesis","degree_discipline":"Chemistry","degree_department":null,"school":null,"contributors":["White, Christina"],"advisors":[],"committee_chairs":[],"committee_members":[],"year":2023,"date_issued":"2023-12","date_published":"2023-12","updated_at":"2026-07-22T22:25:00Z","subjects":["Organic Chemistry","Computational Chemistry","Machine Learning"],"languages":["en","eng"],"rights":["Copyright 2023 Minxing Zhang"],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"https://hdl.handle.net/2142/121958","outbound_label":"Handle","outbound_source":"dc:identifier"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor","label":"Contributor","values":["White, Christina"]},{"key":"dc:creator","label":"Author","values":["Zhang, Minxing"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date","label":"Dc Date","values":["2023-12","2023-11-20"]},{"key":"dc:type","label":"Dc Type","values":["text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Chemistry"]},{"key":"thesis:degree_level","label":"Degree Level","values":["Thesis"]},{"key":"thesis:degree_name","label":"Degree Name","values":["M.S."]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["University of Illinois at Urbana-Champaign"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Organic Chemistry","Computational Chemistry","Machine Learning"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language","label":"Dc Language","values":["en","eng"]},{"key":"dc:rights","label":"Dc Rights","values":["Copyright 2023 Minxing Zhang"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier","label":"Identifier","values":["https://hdl.handle.net/2142/121958"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description","label":"Description","values":["Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms","The student, Minxing Zhang, accepted the attached license on 2023-10-16 at 18:21.","The student, Minxing Zhang, submitted this Thesis for approval on 2023-10-25 at 13:57.","This Thesis was approved for publication on 2023-11-20 at 09:04.","DSpace SAF Submission Ingestion Package generated from Vireo submission #19862 on 2024-03-01 at 13:13:55","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."]},{"key":"dc:format","label":"Dc Format","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Predictive model of PDP oxidation reaction with machine learning approach"]}]}],"canonical_facts":{"dc:contributor":["White, Christina"],"dc:creator":["Zhang, Minxing"],"dc:date":["2023-12","2023-11-20"],"dc:description":["Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2024-03-01 without embargo terms","The student, Minxing Zhang, accepted the attached license on 2023-10-16 at 18:21.","The student, Minxing Zhang, submitted this Thesis for approval on 2023-10-25 at 13:57.","This Thesis was approved for publication on 2023-11-20 at 09:04.","DSpace SAF Submission Ingestion Package generated from Vireo submission #19862 on 2024-03-01 at 13:13:55","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."],"dc:format":["application/pdf"],"dc:identifier":["https://hdl.handle.net/2142/121958"],"dc:language":["en","eng"],"dc:rights":["Copyright 2023 Minxing Zhang"],"dc:subject":["Organic Chemistry","Computational Chemistry","Machine Learning"],"dc:title":["Predictive model of PDP oxidation reaction with machine learning approach"],"dc:type":["text"],"thesis:degree_discipline":["Chemistry"],"thesis:degree_level":["Thesis"],"thesis:degree_name":["M.S."],"thesis:institution_name":["University of Illinois at Urbana-Champaign"]},"updated_at":"2026-07-22T22:25:00Z"}