The screening of novel materials with good performance and the modelling of quantitative structureactivity relationships(QSARs),among other issues,are hot topics in the field of materials science.Traditional experimen...The screening of novel materials with good performance and the modelling of quantitative structureactivity relationships(QSARs),among other issues,are hot topics in the field of materials science.Traditional experiments and computational modelling often consume tremendous time and resources and are limited by their experimental conditions and theoretical foundations.Thus,it is imperative to develop a new method of accelerating the discovery and design process for novel materials.Recently,materials discovery and design using machine learning have been receiving increasing attention and have achieved great improvements in both time efficiency and prediction accuracy.In this review,we first outline the typical mode of and basic procedures for applying machine learning in materials science,and we classify and compare the main algorithms.Then,the current research status is reviewed with regard to applications of machine learning in material property prediction,in new materials discovery and for other purposes.Finally,we discuss problems related to machine learning in materials science,propose possible solutions,and forecast potential directions of future research.By directly combining computational studies with experiments,we hope to provide insight into the parameters that affect the properties of materials,thereby enabling more efficient and target-oriented research on materials discovery and design.展开更多
For optimal design of mechanical clinching steel-aluminum joints, the back propagation （BP） neural network is used to research the mapping relationship between joining technique parameters including sheet thickness,...For optimal design of mechanical clinching steel-aluminum joints, the back propagation （BP） neural network is used to research the mapping relationship between joining technique parameters including sheet thickness, sheet hardness, joint bottom diameter etc., and mechanical properties of shearing and peeling in order to investigate joining technology between various material plates in the steel-aluminum hybrid structure car body. Genetic algorithm （GA） is adopted to optimize the back-propagation neural network connection weights. The training and validating samples are made by the BTM Tog-L-Loc system with different technologic parameters. The training samples＇ parameters and the corresponding joints＇ mechanical properties are supplied to the artificial neural network （ANN） for training. The validating samples＇ experimental data is used for checking up the prediction outputs. The calculation results show that GA can improve the model＇s prediction precision and generalization ability of BP neural network. The comparative analysis between the experimental data and the prediction outputs shows that ANN prediction models after training can effectively predict the mechanical properties of mechanical clinching joints and prove the feasibility and reliability of the intelligent neural networks system when used in the mechanical properties prediction of mechanical clinching joints. The prediction results can be used for a reference in the design of mechanical clinching steel-aluminum joints.展开更多
Discovering new materials with excellent performance is a hot issue in the materials genome initiative.Traditional experiments and calculations often waste large amounts of time and money and are also limited by vario...Discovering new materials with excellent performance is a hot issue in the materials genome initiative.Traditional experiments and calculations often waste large amounts of time and money and are also limited by various conditions. Therefore, it is imperative to develop a new method to accelerate the discovery and design of new materials. In recent years, material discovery and design methods using machine learning have attracted much attention from material experts and have made some progress. This review first outlines available materials database and material data analytics tools and then elaborates on the machine learning algorithms used in materials science. Next, the field of application of machine learning in materials science is summarized, focusing on the aspects of structure determination, performance prediction, fingerprint prediction, and new material discovery. Finally, the review points out the problems of data and machine learning in materials science and points to future research. Using machine learning algorithms, the authors hope to achieve amazing results in material discovery and design.展开更多
基金This work was supported by the National Natural Science Foundation of China(Grant Nos.U1630134,51622207 and 51372228)the National Key Research and Development Program of China(Grant Nos.2017YFB0701600 and 2017YFB0701500)+2 种基金the Shanghai Institute of Materials Genome from the Shanghai Municipal Science and Technology Commission(Grant No.14DZ2261200)the Shanghai Municipal Education Commission(Grant No.14ZZ099)the Natural Science Foundation of Shanghai(Grant No.16ZR1411200).
文摘The screening of novel materials with good performance and the modelling of quantitative structureactivity relationships(QSARs),among other issues,are hot topics in the field of materials science.Traditional experiments and computational modelling often consume tremendous time and resources and are limited by their experimental conditions and theoretical foundations.Thus,it is imperative to develop a new method of accelerating the discovery and design process for novel materials.Recently,materials discovery and design using machine learning have been receiving increasing attention and have achieved great improvements in both time efficiency and prediction accuracy.In this review,we first outline the typical mode of and basic procedures for applying machine learning in materials science,and we classify and compare the main algorithms.Then,the current research status is reviewed with regard to applications of machine learning in material property prediction,in new materials discovery and for other purposes.Finally,we discuss problems related to machine learning in materials science,propose possible solutions,and forecast potential directions of future research.By directly combining computational studies with experiments,we hope to provide insight into the parameters that affect the properties of materials,thereby enabling more efficient and target-oriented research on materials discovery and design.
基金supported by Guangdong Provincial Technology Planning of China (Grant No. 2007B010400052)State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body of China (Grant No. 30715006)Guangdong Provincial Key Laboratory of Automotive Engineering, China (Grant No. 2007A03012)
文摘For optimal design of mechanical clinching steel-aluminum joints, the back propagation （BP） neural network is used to research the mapping relationship between joining technique parameters including sheet thickness, sheet hardness, joint bottom diameter etc., and mechanical properties of shearing and peeling in order to investigate joining technology between various material plates in the steel-aluminum hybrid structure car body. Genetic algorithm （GA） is adopted to optimize the back-propagation neural network connection weights. The training and validating samples are made by the BTM Tog-L-Loc system with different technologic parameters. The training samples＇ parameters and the corresponding joints＇ mechanical properties are supplied to the artificial neural network （ANN） for training. The validating samples＇ experimental data is used for checking up the prediction outputs. The calculation results show that GA can improve the model＇s prediction precision and generalization ability of BP neural network. The comparative analysis between the experimental data and the prediction outputs shows that ANN prediction models after training can effectively predict the mechanical properties of mechanical clinching joints and prove the feasibility and reliability of the intelligent neural networks system when used in the mechanical properties prediction of mechanical clinching joints. The prediction results can be used for a reference in the design of mechanical clinching steel-aluminum joints.
基金financially supported by the National Natural Science Foundation of China (Nos. 61971208, 61671225 and 51864027)the Yunnan Applied Basic Research Projects (No. 2018FA034)+2 种基金the Yunnan Reserve Talents of Young and Middleaged Academic and Technical Leaders (Shen Tao, 2018)the Yunnan Young Top Talents of Ten Thousands Plan (Shen Tao, Zhu Yan, Yunren Social Development No. 2018 73)the Scientific Research Foundation of Kunming University of Science and Technology (No. KKSY201703016)。
文摘Discovering new materials with excellent performance is a hot issue in the materials genome initiative.Traditional experiments and calculations often waste large amounts of time and money and are also limited by various conditions. Therefore, it is imperative to develop a new method to accelerate the discovery and design of new materials. In recent years, material discovery and design methods using machine learning have attracted much attention from material experts and have made some progress. This review first outlines available materials database and material data analytics tools and then elaborates on the machine learning algorithms used in materials science. Next, the field of application of machine learning in materials science is summarized, focusing on the aspects of structure determination, performance prediction, fingerprint prediction, and new material discovery. Finally, the review points out the problems of data and machine learning in materials science and points to future research. Using machine learning algorithms, the authors hope to achieve amazing results in material discovery and design.
