DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Jung, Yousung | - |
dc.contributor.advisor | 정유성 | - |
dc.contributor.author | An, Sung-Gi | - |
dc.date.accessioned | 2023-06-23T19:31:51Z | - |
dc.date.available | 2023-06-23T19:31:51Z | - |
dc.date.issued | 2023 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=1033089&flag=dissertation | en_US |
dc.identifier.uri | http://hdl.handle.net/10203/308907 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 생명화학공학과, 2023.2,[19 p. :] | - |
dc.description.abstract | Atom mapping problem of chemical reaction has wide application in fields such as chemical reaction prediction, retrosynthesis, data construction, and mechanism simulation. In order to effectively map a large amount of chemical reaction data, fast information processing based on computational method is needed, rather than conventional experimental methods. In this thesis, we demonstrate that development of a machine learning model LocalMapper. LocalMapper train on organic chemical reactions based on graph artificial neural networks and attention artificial neural networks. LocalMapper perform accurate atomic mapping with only small amount of data by applying active learning method to reduce the amount of machine learning information processing and to make effective predictions for a very large amount of test chemical reactions. LocalMapper can provide the missing link between chemical reaction data and any further application with predicted accurate atom mapping. | - |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | Atom mapping▼aMachine learning▼aActive learning▼aOrganic chemistry reaction▼aGraph Neural Network | - |
dc.subject | 원자 매핑▼a머신러닝▼a능동적 학습▼a유기화학 반응▼a그래프 인공신경망 | - |
dc.title | Graph based machine learning for accurate atom mapping of chemical reaction | - |
dc.title.alternative | 화학 반응에 대한 정확한 원자 매핑을 위한 그래프 기반 기계 학습 연구 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 325007 | - |
dc.description.department | 한국과학기술원 :생명화학공학과, | - |
dc.contributor.alternativeauthor | 안성기 | - |
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