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AlphaMat: a material informatics hub connecting data, features, model, and application
发布时间:2023-09-19

AlphaMat: a material informatics hub connecting data, features, model, and application

    Zhilong Wang, An Chen, Kehao Tao, Junfei Cai, Yanqiang Han, Jing Gao, Simin Ye, Shiwei Wang, Imran Ali & Jinjin Li    
 

    npj Computational Materials 9: 130(2023)
   doi.org/10.1038/s41524-023-01086-5
    Published online: 26 June 2023
   AbstractFull Text | PDF OPEN
  

  
Abstract:  The development of modern civil industry, energy and information technology is inseparable from the rapid explorations of new materials. However, only a small fraction of materials being experimentally/computationally studied in a vast chemical space. Artificial intelligence (AI) is promising to address this gap, but faces many challenges, such as data scarcity and inaccurate material descriptors. Here, we develop an AI platform, AlphaMat, that can complete data preprocessing and downstream AI models. With high efficiency and accuracy, AlphaMat exhibits strong powers to model typical 12 material attributes (formation energy, band gap, ionic conductivity, magnetism, bulk modulus, etc.). AlphaMat’s capabilities are further demonstrated to discover thousands of new materials for use in specific domains. AlphaMat does not require users to have strong programming experience, and its effective use will facilitate the development of materials informatics, which is of great significance for the implementation of AI for Science (AI4S).
摘要:  可靠的人工智能模型有望加速最佳性能材料的发现过程,这些材料可应用于包括超导、催化和热电等方面。上述研究领域的进步往往因可用数据的稀缺性和品质以及获取新数据所需的大量努力而受到阻碍。对于此类应用,迫切需要可基于易于获取材料特性的、可靠的替代模型来指导材料空间探索。本工作,我们提出了一个通用的数据驱动框架,该框架通过符号回归和敏感度分析的组合,为指导所有数据集的数据创建提供了定量预测和定性规则。为证明该框架的能力,我们使用了仅仅75个实验测量值就成功生成了晶格热导率的解析模型。通过从该模型中提取最具影响的材料特性,我们能够分级筛选732种材料,并从中找到了80种超绝缘材料。
Editorial Summary

AlphaMat: an all-in-one materials informatics hub

Materials Informatics closely integrates materials science, computer science, artificial intelligence and other disciplines. It is an important way to accelerate the development of materials science to establish a materials informatics platform to support commonly used materials data preprocessing functions and artificial intelligence algorithms, and does not require strong computer programming skills to improve the efficiency of AI modeling for more scientists. In this study, a materials informatics platform with more than 90 commonly used functions (data collection data preprocessing feature engineering model establishment parameter optimization model evaluation result analysis) was developed. Prof. Jinjin Li and co-authors (Artificial Intelligence and Micro-structure Laboratory, Shanghai Jiao Tong University) developed AlphaMat, an all-in-one platform for materials informatics, by integrating materials computing tools and artificial intelligence modeling methods. Alphamat has been applied in 12 commonly used material property modeling. AlphaMat saves significant time cost and hardware cost in material discovery, and the authors used AlphaMat to successfully identify 491 potential photovoltaic materials, 78 metallic electrode materials, 9 solid-state electrolytes, 58 thermal-conductivity materials, and 39 Li-S battery cathodes. With AlphaMat, users can easily build AI models at any data scale to discover and design materials. Following the principles of interactivity, scalability, efficiency, and intelligence, AlphaMat, along with many other toolkits built by the larger materials community, promises to facilitate and accelerate advances in materials science, computer science, and physical and chemical sciences. AlphaMat can deeply integrate materials science and artificial intelligence methods, and is expected to become an essential tool for materials science research, which is of great significance for promoting the development of AI for Science. 

AlphaMat:AI材料建模一键搞定!

材料信息学紧密结合了材料科学、计算机科学、人工智能等学科,建立材料信息化平台以支持常用的材料数据预处理功能和人工智能算法,降低对计算机编程技能的要求,以提供材料科学家使用人工智能建模的效率,是加快材料科学发展的重要途径。该研究开发了一个AI和材料信息学平台,能支持材料建模的整个周期(数据采集 数据预处理 特征工程 模型建立 参数优化 模型评估 结果分析),具有90多个常用功能。来自上海交通大学人工智能与微结构实验室的李金金教授团队融合材料计算工具和人工智能建模方法,开发了材料信息学一体式平台AlphaMat,并在12个常用的材料性质建模中得到了应用。AlphaMat在材料发现方面节省了大量的时间成本和硬件成本,作者使用AlphaMat成功地识别了491种潜在的光伏材料、78种电极材料、9种固态电解质、58种导热材料和39种锂硫电池正极材料。通过AlphaMat,用户可以很容易地在任何数据规模上构建人工智能模型,以发现和设计材料。遵循交互、可扩展性、高效和智能的原则,AlphaMat与其他许多由更大的材料界构建的工具包一起,有望促进和加速材料科学、计算机科学、物理和化学科学的发展。AlphaMat能够将材料科学和人工智能方法深度结合,有望成为材料科学研究的必备工具,对于促进AI for Science的发展具有重要意义。

 
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