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September 12, 2025MRS BulletinOpen Access

Computation and machine learning for materials: Past, present, and future perspectives

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Authors

SASobin AlosiousThe University of QueenslandMJMeng JiangUniversity of Notre DameTLTengfei LuoUniversity of Notre Dame

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Overview

This analysis explores how computational methods and machine learning advance materials science, suggesting that improved data quality is essential for future breakthroughs.

Key Points

  • Machine learning accelerates property prediction and design in materials science, overcoming traditional methods' limits.
  • Density functional theory and molecular dynamics have shaped atomic-level material studies, but their computational cost is high.
  • Active learning reduces dependency on large data sets, enhancing model efficiency for material exploration.
  • Challenges like data quality and model interpretability remain, indicating a need for improved frameworks in future research.

Cite This Study

Alosious et al. (2025) studied this question.

synapsesocial.com/papers/68d44c3d31b076d99fa55660https://doi.org/10.1557/s43577-025-00959-y
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