BROWSE

Related Scientist

grzybowski,bartoszandrzej's photo.

grzybowski,bartoszandrzej
인공지능및로봇기반합성연구단
more info

ITEM VIEW & DOWNLOAD

Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura couplingHighly Cited Paper

DC Field Value Language
dc.contributor.authorAngello, Nicholas H.-
dc.contributor.authorRathore, Vandana-
dc.contributor.authorBeker, Wiktor-
dc.contributor.authorWołos, Agnieszka-
dc.contributor.authorJira, Edward R.-
dc.contributor.authorRoszak, Rafał-
dc.contributor.authorWu, Tony C.-
dc.contributor.authorSchroeder, Charles M.-
dc.contributor.authorAspuru-Guzik, Alán-
dc.contributor.authorBartosz A. Grzybowski-
dc.contributor.authorBurke, Martin D.-
dc.date.accessioned2023-01-26T02:38:19Z-
dc.date.available2023-01-26T02:38:19Z-
dc.date.created2022-11-29-
dc.date.issued2022-10-
dc.identifier.issn0036-8075-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/12647-
dc.description.abstractGeneral conditions for organic reactions are important but rare, and efforts to identify them usually consider only narrow regions of chemical space. Discovering more general reaction conditions requires considering vast regions of chemical space derived from a large matrix of substrates crossed with a high-dimensional matrix of reaction conditions, rendering exhaustive experimentation impractical. Here, we report a simple closed-loop workflow that leverages data-guided matrix down-selection, uncertainty-minimizing machine learning, and robotic experimentation to discover general reaction conditions. Application to the challenging and consequential problem of heteroaryl Suzuki-Miyaura cross-coupling identified conditions that double the average yield relative to a widely used benchmark that was previously developed using traditional approaches. This study provides a practical road map for solving multidimensional chemical optimization problems with large search spaces.-
dc.language영어-
dc.publisherNLM (Medline)-
dc.titleClosed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000884785600006-
dc.identifier.scopusid2-s2.0-85140865399-
dc.identifier.rimsid79246-
dc.contributor.affiliatedAuthorBartosz A. Grzybowski-
dc.identifier.doi10.1126/science.adc8743-
dc.identifier.bibliographicCitationScience, v.378, no.6618, pp.399 - 405-
dc.relation.isPartOfScience-
dc.citation.titleScience-
dc.citation.volume378-
dc.citation.number6618-
dc.citation.startPage399-
dc.citation.endPage405-
dc.type.docTypeArticle-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.isOpenAccessN-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.relation.journalResearchAreaScience & Technology - Other Topics-
dc.relation.journalWebOfScienceCategoryMultidisciplinary Sciences-
dc.subject.keywordPlusPROTODEBORONATION-
dc.subject.keywordPlusDIGITIZATION-
dc.subject.keywordPlusCHEMISTRY-
dc.subject.keywordPlusDIVERSE-
dc.subject.keywordPlusSYSTEM-
Appears in Collections:
Center for Soft and Living Matter(첨단연성물질 연구단) > 1. Journal Papers (저널논문)
Files in This Item:
There are no files associated with this item.

qrcode

  • facebook

    twitter

  • Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
해당 아이템을 이메일로 공유하기 원하시면 인증을 거치시기 바랍니다.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Browse