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The development of new materials is an area of intense research because of their multiple applications in electronics, aerospace, technology, medicine, energy, industry, and more. Historically, materialsMaterials discovery relied on extensive experimentation, but in the last few decades materials informatics has opened new perspectives and opportunities for the study of their properties and the rational design of new materials with tailored features. This chapter explores the evolution and current role of Quantitative Structure–Property Relationship (QSPR)Quantitative Structure-Property Relationship (QSPR) modeling in materialsMaterials science, focusing on polymers, nanomaterialsNanomaterials, and ionic liquidsIonic liquids (IL). QSPR offers a systematic approach to understanding and predicting material properties based on molecular structures. Advances in computational methodologies have enhanced QSPR's predictive power, despite challenges like inconsistent performance, inadequate databases, and overfitting. With increasing data availability and computational power, QSPR has gained value, supported by regulatory agencies for assessing environmental and health risks. International initiatives, such as the MaRDA alliance and the European Advanced Materials 2030 Initiative, promote open data platforms to advance materialsMaterials science. The chapter critically examines QSPR's opportunities, challenges, and future prospects, highlighting its transformative potential in materials discovery and design through recent applications.

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Quantitative Structure–Property Relationships (QSPR) for Materials Science

  • 章节

  • 发表日期：

    2025年

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  • Silvina E. Fioressi,
  • Daniel E. Bacelo,
  • Pablo R. Duchowicz

摘要

The development of new materials is an area of intense research because of their multiple applications in electronics, aerospace, technology, medicine, energy, industry, and more. Historically, materialsMaterials discovery relied on extensive experimentation, but in the last few decades materials informatics has opened new perspectives and opportunities for the study of their properties and the rational design of new materials with tailored features. This chapter explores the evolution and current role of Quantitative Structure–Property Relationship (QSPR)Quantitative Structure-Property Relationship (QSPR) modeling in materialsMaterials science, focusing on polymers, nanomaterialsNanomaterials, and ionic liquidsIonic liquids (IL). QSPR offers a systematic approach to understanding and predicting material properties based on molecular structures. Advances in computational methodologies have enhanced QSPR's predictive power, despite challenges like inconsistent performance, inadequate databases, and overfitting. With increasing data availability and computational power, QSPR has gained value, supported by regulatory agencies for assessing environmental and health risks. International initiatives, such as the MaRDA alliance and the European Advanced Materials 2030 Initiative, promote open data platforms to advance materialsMaterials science. The chapter critically examines QSPR's opportunities, challenges, and future prospects, highlighting its transformative potential in materials discovery and design through recent applications.