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Abstract <p>Computational methods and machine learning (ML) are reshaping materials science by accelerating their discovery, design, and optimization. Traditional approaches such as density functional theory and molecular dynamics have been instrumental in studying materials at the atomic level. However, their high computational cost and, in certain cases, limited accuracy can restrict the scope of <i>in silico</i> exploration. ML promises to accelerate material property prediction and design. However, in many areas, the volume and fidelity of the data are critical barriers. Active learning can reduce the reliance on large data&#xa0;sets, and simulation has emerged as a critical tool for generating data on the fly. Despite these advances, challenges remain, particularly in data quality, model interpretability, and bridging the gap between computational predictions and experimental validation. Future research should develop automated frameworks capable of designing and testing materials for specific applications, and integrating ML with traditional simulations and experiments can contribute to this goal.</p> Graphic abstract <p></p>

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

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年9月9日

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  • Sobin Alosious,
  • Meng Jiang,
  • Tengfei Luo

摘要

Abstract

Computational methods and machine learning (ML) are reshaping materials science by accelerating their discovery, design, and optimization. Traditional approaches such as density functional theory and molecular dynamics have been instrumental in studying materials at the atomic level. However, their high computational cost and, in certain cases, limited accuracy can restrict the scope of in silico exploration. ML promises to accelerate material property prediction and design. However, in many areas, the volume and fidelity of the data are critical barriers. Active learning can reduce the reliance on large data sets, and simulation has emerged as a critical tool for generating data on the fly. Despite these advances, challenges remain, particularly in data quality, model interpretability, and bridging the gap between computational predictions and experimental validation. Future research should develop automated frameworks capable of designing and testing materials for specific applications, and integrating ML with traditional simulations and experiments can contribute to this goal.

Graphic abstract