Analysis and evaluation of machine learning applications in materials design and discovery

被引:18
作者
Golmohammadi, Mahsa [1 ]
Aryanpour, Masoud [2 ]
机构
[1] Amirkabir Univ Technol, Dept Polymer & Color Engn, Tehran, Iran
[2] Sharif Univ Technol, Dept Mech Engn, Tehran, Iran
关键词
Machine learning; Data mining; Materials discovery; Computational chemistry; TRANSITION-METAL DICHALCOGENIDES; ARTIFICIAL-INTELLIGENCE; ACCELERATED DISCOVERY; MECHANICAL-PROPERTIES; STRUCTURAL FEATURES; ORGANIC FRAMEWORKS; RECENT PROGRESS; SOLAR-CELLS; BIG DATA; PREDICTION;
D O I
10.1016/j.mtcomm.2023.105494
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Machine Learning (ML) appears to have become the main and foremost approach to both tackle the hurdles and exploit the opportunities of The Information Age. We present our analytical review of the past years applications of the developed ML models in Materials Science. We begin our analysis by highlighting the similarities and the basic difference between Machine Learning and Screening approaches, and focus our work on direct ML applications only. The general ML procedure to develop a successful ML model for materials is illustrated and explained. We also present charts and tables summarizing the relevant literature works into categories based on ML techniques, materials classes, and materials predicted properties. Details and reasons of the most successful applications are explored and discussed based on sample cases. The information, data, and suggested guidelines in this work would be useful to interested researchers in the field of Materials Science.
引用
收藏
页数:15
相关论文
共 248 条
[131]   Opportunities and Challenges for Machine Learning in Materials Science [J].
Morgan, Dane ;
Jacobs, Ryan .
ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 50, 2020, 2020, 50 :71-103
[132]   MICROSTRUCTURE AND PROPERTIES OF FINE GRAINED Cu-Cr-Zr ALLOYS AFTER TERMO-MECHANICAL TREATMENTS [J].
Morozova, A. ;
Mishnev, R. ;
Belyakov, A. ;
Kaibyshev, R. .
REVIEWS ON ADVANCED MATERIALS SCIENCE, 2018, 54 (01) :56-92
[133]   Transfer Learned Designer Polymers For Organic Solar Cells [J].
Munshi, Joydeep ;
Chen, Wei ;
Chien, TeYu ;
Balasubramanian, Ganesh .
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021, 61 (01) :134-142
[134]  
N.R. Council, 2003, MAT SCI TECHNOLOGY C, DOI [10.17226/10694, DOI 10.17226/10694]
[135]  
Nair Raji Ramakrishnan, 2021, READ PARADISE
[136]  
Ohishi H., 2000, SYNTHESIS STYRENE AC, DOI [10.1002/(SICI)1099-0488(20000101)38:1, DOI 10.1002/(SICI)1099-0488(20000101)38:1]
[137]   Accelerating materials science with high-throughput computations and machine learning [J].
Ong, Shyue Ping .
COMPUTATIONAL MATERIALS SCIENCE, 2019, 161 :143-150
[138]  
Owolabi T., 2014, UNDEFINED
[139]   Combining electronic and structural features in machine learning models to predict organic solar cells properties [J].
Padula, Daniele ;
Simpson, Jack D. ;
Troisi, Alessandro .
MATERIALS HORIZONS, 2019, 6 (02) :343-349
[140]  
Pal Singh J., 2020, Sonochemical Reactions, DOI [10.5772/intechopen.91182, DOI 10.5772/INTECHOPEN.91182]