In materials informatics, combining cheminformatics with machine learning is a powerful way to accelerate novel materials design. This chapter provides an easy-to-understand introduction to machine learning techniques designed for predicting outcomes in materials informatics. Beginning with foundational principles such as supervised and unsupervised learning, the chapter explains important algorithms for predictive tasks, such as regression, classification, and clustering. Focusing on real-world use, the chapter covers how to evaluate models, choose the best features, and handle unique data challenges in materials datasets. By explaining machine learning clearly in materials informatics, this chapter helps readers use computational tools effectively to create innovative materials.

错误:搜索内容不能为空,请输入英文关键词
错误:关键词超出字数限制,请精简
高级检索

Introduction to Machine Learning for Predictive Modeling II

  • Fereshteh Shiri,
  • Shahin Ahmadi,
  • Azizeh Abdolmaleki,
  • Shahram Lotfi

摘要

In materials informatics, combining cheminformatics with machine learning is a powerful way to accelerate novel materials design. This chapter provides an easy-to-understand introduction to machine learning techniques designed for predicting outcomes in materials informatics. Beginning with foundational principles such as supervised and unsupervised learning, the chapter explains important algorithms for predictive tasks, such as regression, classification, and clustering. Focusing on real-world use, the chapter covers how to evaluate models, choose the best features, and handle unique data challenges in materials datasets. By explaining machine learning clearly in materials informatics, this chapter helps readers use computational tools effectively to create innovative materials.