Text-mined dataset of inorganic materials synthesis recipes

被引:193
作者
Kononova, Olga [1 ]
Huo, Haoyan [1 ,2 ]
He, Tanjin [1 ,2 ]
Rong, Ziqin [2 ]
Botari, Tiago [1 ,3 ]
Sun, Wenhao [2 ]
Tshitoyan, Vahe [2 ,4 ]
Ceder, Gerbrand [1 ,2 ]
机构
[1] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA
[2] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA
[3] Univ Sao Paulo, Inst Math & Comp Sci, Sao Carlos, SP, Brazil
[4] Google LLC, Mountain View, CA USA
基金
美国国家科学基金会;
关键词
PLATFORM;
D O I
10.1038/s41597-019-0224-1
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
Materials discovery has become significantly facilitated and accelerated by high-throughput ab-initio computations. This ability to rapidly design interesting novel compounds has displaced the materials innovation bottleneck to the development of synthesis routes for the desired material. As there is no a fundamental theory for materials synthesis, one might attempt a data-driven approach for predicting inorganic materials synthesis, but this is impeded by the lack of a comprehensive database containing synthesis processes. To overcome this limitation, we have generated a dataset of "codified recipes" for solid-state synthesis automatically extracted from scientific publications. The dataset consists of 19,488 synthesis entries retrieved from 53,538 solid-state synthesis paragraphs by using text mining and natural language processing approaches. Every entry contains information about target material, starting compounds, operations used and their conditions, as well as the balanced chemical equation of the synthesis reaction. The dataset is publicly available and can be used for data mining of various aspects of inorganic materials synthesis.
引用
收藏
页数:11
相关论文
共 47 条
[1]  
Acree Jr W.E., NIST Chemistry WebBook, NIST Standard ReferenceDatabase Number 69, V69, P20899, DOI DOI 10.18434/T4D303
[2]  
[Anonymous], NATURE COMMUNICATION
[3]  
[Anonymous], 2011, TECH REP
[4]  
[Anonymous], 2018, Handbook of MaterialsModeling, DOI DOI 10.1007/978-3-319-42913-7_62-1
[5]  
[Anonymous], MATTER
[6]   New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design [J].
Belsky, A ;
Hellenbrandt, M ;
Karen, VL ;
Luksch, P .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 :364-369
[7]  
Brown I.D., 1987, CHEST
[8]   Machine learning for molecular and materials science [J].
Butler, Keith T. ;
Davies, Daniel W. ;
Cartwright, Hugh ;
Isayev, Olexandr ;
Walsh, Aron .
NATURE, 2018, 559 (7715) :547-555
[9]   Data Descriptor: Auto-generated materials database of Curie and Neel temperatures via semi-supervised relationship extraction [J].
Court, Callum J. ;
Cole, Jacqueline M. .
SCIENTIFIC DATA, 2018, 5
[10]  
Curtarolo S, 2013, NAT MATER, V12, P191, DOI [10.1038/NMAT3568, 10.1038/nmat3568]