Data Science in Chemistry最新文献

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4 Cheminformatics application landscape 4化学信息学应用前景
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-004
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引用次数: 0
47 Material informatics 47材料信息学
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-047
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引用次数: 0
96 Quantum chemistry software (QChem) 量子化学软件(QChem)
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-096
{"title":"96 Quantum chemistry software (QChem)","authors":"","doi":"10.1515/9783110629453-096","DOIUrl":"https://doi.org/10.1515/9783110629453-096","url":null,"abstract":"","PeriodicalId":306701,"journal":{"name":"Data Science in Chemistry","volume":"170 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"122621391","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
28 Data science libraries 28个数据科学图书馆
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-028
{"title":"28 Data science libraries","authors":"","doi":"10.1515/9783110629453-028","DOIUrl":"https://doi.org/10.1515/9783110629453-028","url":null,"abstract":"","PeriodicalId":306701,"journal":{"name":"Data Science in Chemistry","volume":"517 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"115350028","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
40 xAI: eXplainable AI 可解释的AI
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-040
Kelly E. Carter
{"title":"40 xAI: eXplainable AI","authors":"Kelly E. Carter","doi":"10.1515/9783110629453-040","DOIUrl":"https://doi.org/10.1515/9783110629453-040","url":null,"abstract":"AI that uses deep learning identifies patterns and correlates answers in a way that is not explicitly programed, creating both higher risks and rewards. In 2016, an exposé by ProPublica was done on the Correctional Offender Management Profiling for Alternative Sanctions (COMPAS) algorithm. This algorithm is used by criminal justice officials to determine recidivism rates. This is one of several algorithms used by California, New York, Wisconsin, and parts of Florida. The COMPAS algorithm was found to have significant racial bias, which was not correlated to actual recidivism rates. Using data from Broward County, Florida ProPublica asserted that COMPAS predictions of violent crimes were correct 20 percent of the time, and that blacks were labeled at higher risk almost twice as much as whites. This study was widely criticized, including by the think tank Community Resources for Justice for misinterpretations of the data and the subject matter. Regardless, the problem of bias and trust in AI outcomes still exists.","PeriodicalId":306701,"journal":{"name":"Data Science in Chemistry","volume":"64 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"132408742","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
30 ML model sources and marketplaces 30毫升模型来源和市场
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-030
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引用次数: 0
36 Second generation: classification 36第二代:分类
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-036
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引用次数: 0
77 SVD chemometrics example 77 SVD化学计量学实例
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-077
{"title":"77 SVD chemometrics example","authors":"","doi":"10.1515/9783110629453-077","DOIUrl":"https://doi.org/10.1515/9783110629453-077","url":null,"abstract":"","PeriodicalId":306701,"journal":{"name":"Data Science in Chemistry","volume":"262 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"131758351","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
63 Laboratory: LIMS and daily calculations 实验室:LIMS和日常计算
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-063
{"title":"63 Laboratory: LIMS and daily calculations","authors":"","doi":"10.1515/9783110629453-063","DOIUrl":"https://doi.org/10.1515/9783110629453-063","url":null,"abstract":"","PeriodicalId":306701,"journal":{"name":"Data Science in Chemistry","volume":"308 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"124392059","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
52 GROMACS
Data Science in Chemistry Pub Date : 2020-11-23 DOI: 10.1515/9783110629453-052
{"title":"52 GROMACS","authors":"","doi":"10.1515/9783110629453-052","DOIUrl":"https://doi.org/10.1515/9783110629453-052","url":null,"abstract":"","PeriodicalId":306701,"journal":{"name":"Data Science in Chemistry","volume":"49 1","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2020-11-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"129144192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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