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      Design and Development of Lubricating Material Database and Research on Performance Prediction Method of Machine Learning

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          Abstract

          Long developing period and cumbersome evaluation for the lubricating materials performance seriously jeopardize the successful development and application of any database system in tribological field. Such major setback can be solved effectively by implementing approaches with high throughput calculation. However, it often involves with vast number of output files, which are computed on the basis of first principle computation, having different data format from that of their experimental counterparts. Commonly, the input, storage and management of first principle calculation files and their individually test counterparts, implementing fast query and display in the database, adding to the use of physical parameters, as predicted with the performance estimated by first principle approach, may solve such setbacks. Investigation is thus performed for establishing database website specifically for lubricating materials, which satisfies both data: (i) as calculated on the basis of first principles and (ii) as obtained by practical experiment. It further explores preliminarily the likely relationship between calculated physical parameters of lubricating oil and its respectively tribological and anti-oxidative performance as predicted by lubricant machine learning model. Success of the method facilitates in instructing the obtainment of optimal design, preparation and application for any new lubricating material so that accomplishment of high performance is possible.

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          AFLOW: An automatic framework for high-throughput materials discovery

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            Accelerating materials property predictions using machine learning

            The materials discovery process can be significantly expedited and simplified if we can learn effectively from available knowledge and data. In the present contribution, we show that efficient and accurate prediction of a diverse set of properties of material systems is possible by employing machine (or statistical) learning methods trained on quantum mechanical computations in combination with the notions of chemical similarity. Using a family of one-dimensional chain systems, we present a general formalism that allows us to discover decision rules that establish a mapping between easily accessible attributes of a system and its properties. It is shown that fingerprints based on either chemo-structural (compositional and configurational information) or the electronic charge density distribution can be used to make ultra-fast, yet accurate, property predictions. Harnessing such learning paradigms extends recent efforts to systematically explore and mine vast chemical spaces, and can significantly accelerate the discovery of new application-specific materials.
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              NOMAD: The FAIR concept for big data-driven materials science

              Data are a crucial raw material of this century. The amount of data that have been created in materials science thus far and that continues to be created every day is immense. Without a proper infrastructure that allows for collecting and sharing data, the envisioned success of big data-driven materials science will be hampered. For the field of computational materials science, the NOMAD (Novel Materials Discovery) Center of Excellence (CoE) has changed the scientific culture toward comprehensive and findable, accessible, interoperable, and reusable (FAIR) data, opening new avenues for mining materials science big data. Novel data-analytics concepts and tools turn data into knowledge and help in the prediction of new materials and in the identification of new properties of already known materials.
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                Author and article information

                Contributors
                duanhaitao2007@163.com
                lijianwuhan@163.net
                Journal
                Sci Rep
                Sci Rep
                Scientific Reports
                Nature Publishing Group UK (London )
                2045-2322
                30 December 2019
                30 December 2019
                2019
                : 9
                : 20277
                Affiliations
                [1 ]GRID grid.464476.3, State Key Laboratory of Special Surface Protection Materials and Application Technology, Wuhan Research Institute of Materials Protection, ; Wuhan, China
                [2 ]ISNI 0000 0001 0662 3178, GRID grid.12527.33, State Key Laboratory of Tribology Tsinghua University, Tsinghua University, ; Beijing, China
                Article
                56776
                10.1038/s41598-019-56776-2
                6937319
                31889111
                154c5967-d191-4d62-8bd5-59c3378db02a
                © The Author(s) 2019

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 20 September 2019
                : 25 November 2019
                Funding
                Funded by: FundRef http://dx.doi.org/10.13039/501100002855, Ministry of Science and Technology of the People's Republic of China;
                Award ID: 2018YFB0703801
                Award ID: 2018YFB0703801
                Award ID: 2018YFB0703801
                Award ID: 2018YFB0703801
                Award ID: 2018YFB0703801
                Award Recipient :
                Funded by: FundRef http://dx.doi.org/10.13039/501100001809, National Natural Science Foundation of China;
                Award ID: 51905385
                Award Recipient :
                Categories
                Article
                Custom metadata
                © The Author(s) 2019

                Uncategorized
                materials science,physics
                Uncategorized
                materials science, physics

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