Efficient Amino Acid Conformer Search with Bayesian Optimization
نویسندگان
چکیده
منابع مشابه
Max-value Entropy Search for Efficient Bayesian Optimization (Appendix)
Our work is also closely related to probability of improvement (PI) (Kushner, 1964), expected improvement (EI) (Moc̆kus, 1974), and the BO algorithms using upper confidence bound to direct the search (Auer, 2002; Kawaguchi et al., 2015; 2016), such as GP-UCB (Srinivas et al., 2010). In (Wang et al., 2016), it was pointed out that GP-UCB and PI are closely related by exchanging the parameters. In...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2021
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.0c00648