The integration of machine learning (ML) in material science research represents a significant change in the discovery, characterization, and enhancement of novel materials. Data-driven procedures using artificial intelligence are gradually replacing the old trial-and-error approach to increase the rate of innovation, reduce expenses, and meet the needs of contemporary technology. Several applications of machine learning in the field of materials research are discussed in this chapter. These applications include material property prediction, the identification of new compounds, process optimization, and autonomous experimentation. Polymers, alloys, nanomaterials, and energy materials are some of the materials that can be used to demonstrate how supervised, unsupervised, and reinforcement learning approaches can be applied to a variety of materials. Significant technical and conceptual issues are discussed in this chapter. Some of these challenges include a lack of data, difficulties in interpreting models, the application of models to novel materials, and the achievement of high-performance models. Innovative technologies such as self-organizing maps, generative models, and natural language processing are advancing the field of materials informatics. Simultaneously, integrated methodologies that merge machine learning with optimization algorithms enable real-time decision-making and experimentation. This chapter anticipates a future in which open-access, collaborative machine learning ecosystems will propel sustainable materials innovation. This will be achievable through ethical data practices, interdisciplinary collaboration, and enhanced interactions between humans and technology. This chapter provides a prospective examination of how machine learning is transforming both the tools and fundamental processes and philosophies of materials science through critical analysis and case studies.

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Machine Learning in Materials Science: Current Challenges and Future Outlook

  • Amit Bhaskar,
  • Pankaj Yadav,
  • Brihaspati Singh,
  • Saurabh Kumar Singh,
  • Sunil Singh Rana

摘要

The integration of machine learning (ML) in material science research represents a significant change in the discovery, characterization, and enhancement of novel materials. Data-driven procedures using artificial intelligence are gradually replacing the old trial-and-error approach to increase the rate of innovation, reduce expenses, and meet the needs of contemporary technology. Several applications of machine learning in the field of materials research are discussed in this chapter. These applications include material property prediction, the identification of new compounds, process optimization, and autonomous experimentation. Polymers, alloys, nanomaterials, and energy materials are some of the materials that can be used to demonstrate how supervised, unsupervised, and reinforcement learning approaches can be applied to a variety of materials. Significant technical and conceptual issues are discussed in this chapter. Some of these challenges include a lack of data, difficulties in interpreting models, the application of models to novel materials, and the achievement of high-performance models. Innovative technologies such as self-organizing maps, generative models, and natural language processing are advancing the field of materials informatics. Simultaneously, integrated methodologies that merge machine learning with optimization algorithms enable real-time decision-making and experimentation. This chapter anticipates a future in which open-access, collaborative machine learning ecosystems will propel sustainable materials innovation. This will be achievable through ethical data practices, interdisciplinary collaboration, and enhanced interactions between humans and technology. This chapter provides a prospective examination of how machine learning is transforming both the tools and fundamental processes and philosophies of materials science through critical analysis and case studies.