期刊
ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 45
卷 45, 期 -, 页码 195-216出版社
ANNUAL REVIEWS
DOI: 10.1146/annurev-matsci-070214-020823
关键词
computational materials design; big data
资金
- Samsung Electronics Co., Ltd.
- Department of Energy [DE-SC0008733]
- ARPA-E (Advanced Research Projects Agency-Energy) [DE-AR0000348]
A philosophy for defining what constitutes a virtual high-throughput screen is discussed, and the choices that influence decisions at each stage of the computational funnel are investigated, including an in-depth discussion of the generation of molecular libraries. Additionally, we provide advice on the storing, analysis, and visualization of data on the basis of extensive experience in our research group.
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