Five High-Impact Research Areas in Machine Learning for Materials Science

被引:46
作者
Meredig, Bryce [1 ]
机构
[1] Citrine Informat, Redwood City, CA 94063 USA
关键词
D O I
10.1021/acs.chemmater.9b04078
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:9579 / 9581
页数:3
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共 41 条
[1]   Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons [J].
Bartok, Albert P. ;
Payne, Mike C. ;
Kondor, Risi ;
Csanyi, Gabor .
PHYSICAL REVIEW LETTERS, 2010, 104 (13)
[2]   Generalized neural-network representation of high-dimensional potential-energy surfaces [J].
Behler, Joerg ;
Parrinello, Michele .
PHYSICAL REVIEW LETTERS, 2007, 98 (14)
[3]   Progress toward autonomous experimental systems for alloy development [J].
Boyce, Brad L. ;
Uchic, Michael D. .
MRS BULLETIN, 2019, 44 (04) :273-280
[4]   Machine learning of accurate energy-conserving molecular force fields [J].
Chmiela, Stefan ;
Tkatchenko, Alexandre ;
Sauceda, Huziel E. ;
Poltavsky, Igor ;
Schuett, Kristof T. ;
Mueller, Klaus-Robert .
SCIENCE ADVANCES, 2017, 3 (05)
[5]   Charting the complete elastic properties of inorganic crystalline compounds [J].
de Jong, Maarten ;
Chen, Wei ;
Angsten, Thomas ;
Jain, Anubhav ;
Notestine, Randy ;
Gamst, Anthony ;
Sluiter, Marcel ;
Ande, Chaitanya Krishna ;
van der Zwaag, Sybrand ;
Plata, Jose J. ;
Toher, Cormac ;
Curtarolo, Stefano ;
Ceder, Gerbrand ;
Persson, Kristin A. ;
Asta, Mark .
SCIENTIFIC DATA, 2015, 2
[6]   High-throughput DFT calculations of formation energy, stability and oxygen vacancy formation energy of ABO3 perovskites [J].
Emery, Antoine A. ;
Wolverton, Chris .
SCIENTIFIC DATA, 2017, 4
[7]   Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules [J].
Gomez-Bombarelli, Rafael ;
Wei, Jennifer N. ;
Duvenaud, David ;
Hernandez-Lobato, Jose Miguel ;
Sanchez-Lengeling, Benjamin ;
Sheberla, Dennis ;
Aguilera-Iparraguirre, Jorge ;
Hirzel, Timothy D. ;
Adams, Ryan P. ;
Aspuru-Guzik, Alan .
ACS CENTRAL SCIENCE, 2018, 4 (02) :268-276
[8]   Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories [J].
Hase, Florian ;
Roch, Loic M. ;
Aspuru-Guzik, Alan .
CHEMICAL SCIENCE, 2018, 9 (39) :7642-7655
[9]   Materials science with large-scale data and informatics: Unlocking new opportunities [J].
Hill, Joanne ;
Mulholland, Gregory ;
Persson, Kristin ;
Seshadri, Ram ;
Wolverton, Chris ;
Meredig, Bryce .
MRS BULLETIN, 2016, 41 (05) :399-409
[10]  
Huo H., 2017, Unified representation of molecules and crystals for machine learning