Data-Driven Materials Science: Status, Challenges, and Perspectives

Research output: Contribution to journalReview ArticleScientificpeer-review


Research units

  • Netherlands Org Appl Sci Res Expertise Ctr Strate, Netherlands Organization Applied Science Research, TNO
  • Grad Sch Mat Sci Mainz
  • Kanazawa Univ, Kanazawa University, WPI Nano Life Sci Inst WPI NanoLSI
  • Tech Univ Munich, Technical University of Munich, Theoret Chem & Catalysis Res Ctr


Data-driven science is heralded as a new paradigm in materials science. In this field, data is the new resource, and knowledge is extracted from materials datasets that are too big or complex for traditional human reasoning-typically with the intent to discover new or improved materials or materials phenomena. Multiple factors, including the open science movement, national funding, and progress in information technology, have fueled its development. Such related tools as materials databases, machine learning, and high-throughput methods are now established as parts of the materials research toolset. However, there are a variety of challenges that impede progress in data-driven materials science: data veracity, integration of experimental and computational data, data longevity, standardization, and the gap between industrial interests and academic efforts. In this perspective article, the historical development and current state of data-driven materials science, building from the early evolution of open science to the rapid expansion of materials data infrastructures are discussed. Key successes and challenges so far are also reviewed, providing a perspective on the future development of the field.


Original languageEnglish
Article number1900808
Number of pages23
JournalAdvanced Science
Issue number21
Early online date1 Sep 2019
Publication statusPublished - 6 Nov 2019
MoE publication typeA2 Review article in a scientific journal

    Research areas

  • artificial intelligence, databases, data science, machine learning, materials, materials science, open innovation, open science, COMPUTATIONAL MATERIALS SCIENCE, DENSITY-FUNCTIONAL THEORIES, MATERIALS INFORMATICS, QUANTUM-MECHANICS, NEURAL-NETWORKS, SEMANTIC WEB, MACHINE, DESIGN, COMBINATORIAL, INFRASTRUCTURE

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