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Over the centuries, the materials exploration has greatly relied upon intuition, large-scale iterative experimentation, and, sometimes, serendipitous innovations. The recent advent of artificial intelligence (AI) and recent advancements in computational technology create a strong rationale for coming up with a structured and robust framework to material design and discovery.

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Prospects of Machine Learning-Driven Atomistic Simulations: A Review

  • 章节

  • 发表日期：

    2025年

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  • Kritesh Kumar Gupta,
  • Sudip Dey,
  • Tanmoy Mukhopadhyay

摘要

Over the centuries, the materials exploration has greatly relied upon intuition, large-scale iterative experimentation, and, sometimes, serendipitous innovations. The recent advent of artificial intelligence (AI) and recent advancements in computational technology create a strong rationale for coming up with a structured and robust framework to material design and discovery.