The NOMAD Artificial-Intelligence Toolkit:turning materials-science data into knowledge and understanding  

作　　者：Luigi Sbailò Ádám Fekete Luca M.Ghiringhelli Matthias Scheffler 

机构地区：[1]Physics Department and IRIS Adlershof of the Humboldt-Universität zu Berlin,Berlin,Germany [2]The NOMAD Laboratory at the Fritz Haber Institute of the Max-Planck-Gesellschaft and IRIS Adlershof of the Humboldt-Universität zu Berlin,Berlin,Germany

出　　处：《npj Computational Materials》2022年第1期2385-2391,共7页计算材料学（英文）

基　　金：This work received funding from the European Union’s Horizon 2020 research and innovation program under the grant agreement No.951786(NOMAD CoE);the ERC Advanced Grant TEC1P(No.740233);the German Research Foundation(DFG)through the NFDI consortium“FAIRmat”,project 460197019;Open Access funding enabled and organized by Projekt DEAL.

摘　　要：We present the Novel-Materials-Discovery(NOMAD)Artificial-Intelligence(AI)Toolkit,a web-browser-based infrastructure for the interactive AI-based analysis of materials-science findable,accessible,interoperable,and reusable(FAIR)data.The AI Toolkit readily operates on the FAIR data stored in the central server of the NOMAD Archive,the largest database of materials-science data worldwide,as well as locally stored,users’owned data.The NOMAD Oasis,a local,stand-alone server can be also used to run the AI Toolkit.By using Jupyter notebooks that run in a web-browser,the NOMAD data can be queried and accessed;data mining,machine learning,and other AI techniques can be then applied to analyze them.This infrastructure brings the concept of reproducibility in materials science to the next level,by allowing researchers to share not only the data contributing to their scientific publications,but also all the developed methods and analytics tools.Besides reproducing published results,users of the NOMAD AI toolkit can modify the Jupyter notebooks toward their own research work.

关 键 词：TOOLKIT BROWSER SERVER 

分 类 号：TP18[自动化与计算机技术—控制理论与控制工程]