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This chapter outlines the operational principles of the machine learning (ML) algorithms utilized in the subsequent chapters of this book. It emphasizes how computationally efficient ML models are integrated with insights from extensive molecular dynamics (MD) simulations to achieve a deeper understanding of material behaviour, while simultaneously reducing the computational costs typically associated with large-scale MD studies.

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Machine Learning

  • 章节

  • 发表日期：

    2025年

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

摘要

This chapter outlines the operational principles of the machine learning (ML) algorithms utilized in the subsequent chapters of this book. It emphasizes how computationally efficient ML models are integrated with insights from extensive molecular dynamics (MD) simulations to achieve a deeper understanding of material behaviour, while simultaneously reducing the computational costs typically associated with large-scale MD studies.