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Data-Driven Methods for Accelerating Polymer Design.
1Department of Chemical Engineering, Center for Atomistic Modeling and Materials Design and Center for Carbon Capture Utilization and Storage, Indian Institute of Technology Madras, Chennai, TN 600036, India.
Data-driven methods, including machine learning, are revolutionizing polymer design by navigating vast chemical spaces. These approaches accelerate the discovery of novel polymers with superior properties.
Area of Science:
- Polymer Science
- Materials Science
- Computational Chemistry
Background:
- Polymer design is complex due to vast chemical and configurational spaces.
- Advances in computation, machine learning, and data availability offer solutions.
Purpose of the Study:
- To review data-driven methods for polymer design.
- To discuss their principles, historical context, and future scope.
- To highlight their role in discovering new polymers and advancing fundamental understanding.
Main Methods:
- Review of data-driven methodologies in polymer research.
- Discussion of machine learning and computational characterization techniques.
- Presentation of case studies demonstrating practical applications.
Main Results:
- Data-driven strategies facilitate the discovery of polymers with exceptional properties.
- These methods help establish new correlations and deepen the fundamental understanding of polymers.
- The integration of these approaches promises to transform polymer research and development.
Conclusions:
- The synergy of machine learning, rapid computational polymer characterization, and open-sourced data will significantly advance polymer science.
- Data-driven methods are essential tools for future polymer research and education.
- This review serves as a reference for researchers implementing data-driven strategies.

