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Yang, Yu Yeo, Jingjie Yang, Rong 2024-04-05T18:36:20Z 2024-04-05T18:36:20Z 2023-08 ProQuest Submission ID: 11874 ProQuest Publication ID: 30573707 https://hdl.handle.net/1813/114459 https://doi.org/10.7298/3110-q175 16219240 61 pages Materials science engineering design and selection require accurate polymerproperty prediction. This study will evaluate machine learning model performance prediction accuracy using single-task and multi-task learning methods. We examined eight polymer properties and added polymer genome (PG) fingerprints to Morgan fingerprinting for more accurate predictions. This work aims to increase polymer property prediction accuracy and efficacy. ML models evaluated include Gaussian Process Regression Single-Task Learning (GP-ST), Neural Network Single-Task Learning (NN-ST), Neural Network Multi-Task Learning 1 (NN-MT1), Multi-Task Learning-all and Neural Network 2 (NN-MT2-all), and Multitask Learning-sub with Neural Networks 2 (NNMT2- sub). Our results show that multi-task learning models outperform singletask learning models when predicting multiple attributes simultaneously. The neural network model shows the best performance in all evaluated attributes. Overall, PG fingerprinting consistently yielded lower root mean square error (RMSE) and normalized root mean square error (NRMSE) values than Morgan fingerprinting, indicating a more accurate representation of polymer structure. The work demonstrates the significant potential of multi-task learning and modified fingerprinting techniques for enhancing the prediction of polymer characteristics. Future polymer research may examine it as a crucial area of study. Additionally, multi-task learning is now widely available, and fingerprinting techniques may be modified. en ENHANCING POLYMER INFORMATICS: A STUDY ON THE IMPACT OF FINGERPRINTING METHODS AND MACHINE LEARNING MODELS dissertation or thesis https://newcatalog.library.cornell.edu/catalog/16219240 application/pdf Mechanical Engineering Cornell University Master of Science M.S., Mechanical Engineering https://hdl.handle.net/1813/59810.2 Publication Cornell Theses and Dissertations Yang, Yu 5893a6ea-7af3-41d7-abc6-04bcd26ab5df open.access open.access <Publication xmlns="https://www.openaire.eu/cerif-profile/1.1/" id="0f9c9ce4-1b82-4ffe-a691-debeabf15c4e"> <Type xmlns="https://www.openaire.eu/cerif-profile/vocab/COAR_Publication_Types">http://purl.org/coar/resource_type/c_1843</Type> <Language>en</Language> <Title>ENHANCING POLYMER INFORMATICS: A STUDY ON THE IMPACT OF FINGERPRINTING METHODS AND MACHINE LEARNING MODELS</Title> <PublishedIn> <Publication> </Publication> </PublishedIn> <PublicationDate>2023-08</PublicationDate> <DOI>https://doi.org/10.7298/3110-q175</DOI> <Authors> <Author> <DisplayName>Yang, Yu</DisplayName> <Affiliation> <OrgUnit> </OrgUnit> </Affiliation> </Author> </Authors> <Editors> </Editors> <Publishers> <Publisher> <OrgUnit /> </Publisher> </Publishers> <Abstract>Materials science engineering design and selection require accurate polymerproperty prediction. This study will evaluate machine learning model performance prediction accuracy using single-task and multi-task learning methods. We examined eight polymer properties and added polymer genome (PG) fingerprints to Morgan fingerprinting for more accurate predictions. This work aims to increase polymer property prediction accuracy and efficacy. ML models evaluated include Gaussian Process Regression Single-Task Learning (GP-ST), Neural Network Single-Task Learning (NN-ST), Neural Network Multi-Task Learning 1 (NN-MT1), Multi-Task Learning-all and Neural Network 2 (NN-MT2-all), and Multitask Learning-sub with Neural Networks 2 (NNMT2- sub). Our results show that multi-task learning models outperform singletask learning models when predicting multiple attributes simultaneously. The neural network model shows the best performance in all evaluated attributes. Overall, PG fingerprinting consistently yielded lower root mean square error (RMSE) and normalized root mean square error (NRMSE) values than Morgan fingerprinting, indicating a more accurate representation of polymer structure. The work demonstrates the significant potential of multi-task learning and modified fingerprinting techniques for enhancing the prediction of polymer characteristics. Future polymer research may examine it as a crucial area of study. Additionally, multi-task learning is now widely available, and fingerprinting techniques may be modified.</Abstract> <Access xmlns="http://purl.org/coar/access_right" > </Access> </Publication>