Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning"

doi:10.1126/science.aat8763

GSTDTAP > 地球科学

DOI	10.1126/science.aat8763
	Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning"
	Estrada, Jesus G.1; Ahneman, Derek T.1; Sheridan, Robert P.2; Dreher, Spencer D.3; Doyle, Abigail G.1
	2018-11-16
发表期刊	SCIENCE
ISSN	0036-8075
EISSN	1095-9203
出版年	2018
卷号	362 期号:6416
文章类型	Editorial Material
语种	英语
国家	USA
英文摘要	We demonstrate that the chemical-feature model described in our original paper is distinguishable from the nongeneralizable models introduced by Chuang and Keiser. Furthermore, the chemical-feature model significantly outperforms these models in out-of-sample predictions, justifying the use of chemical featurization from which machine learning models can extract meaningful patterns in the dataset, as originally described.
领域	地球科学 ; 气候变化 ; 资源环境
收录类别	SCI-E ; SSCI
WOS记录号	WOS:000450488500002
WOS类目	Multidisciplinary Sciences
WOS研究方向	Science & Technology - Other Topics
引用统计
文献类型	期刊论文
条目标识符	http://119.78.100.173/C666/handle/2XK7JSWQ/200084
专题	地球科学资源环境科学气候变化
作者单位	1.Princeton Univ, Dept Chem, Princeton, NJ 08544 USA; 2.Merck & Co Inc, Modeling & Informat, Kenilworth, NJ 07033 USA; 3.Merck & Co Inc, Chem Capabil & Screening, Kenilworth, NJ 07033 USA
推荐引用方式 GB/T 7714	Estrada, Jesus G.,Ahneman, Derek T.,Sheridan, Robert P.,et al. Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning"[J]. SCIENCE,2018,362(6416).
APA	Estrada, Jesus G.,Ahneman, Derek T.,Sheridan, Robert P.,Dreher, Spencer D.,&Doyle, Abigail G..(2018).Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning".SCIENCE,362(6416).
MLA	Estrada, Jesus G.,et al."Response to Comment on "Predicting reaction performance in C-N cross-coupling using machine learning"".SCIENCE 362.6416(2018).