reviewACS NanoJul 25, 2025Closed access

Artificial Intelligence for Materials Discovery, Development, and Optimization

Korea Advanced Institute of Science and Technology · Kootenay Association for Science & Technology · +4 more institutions

PubMed
Indexed incrossrefpubmed

Abstract

This review highlights the recent transformative impact of artificial intelligence (AI), machine learning (ML), and deep learning (DL) on materials science, emphasizing their applications in materials discovery, development, and optimization. AI-driven methods have revolutionized materials discovery through structure generation, property prediction, high-throughput (HT) screening, and computational design while advancing development with improved characterization and autonomous experimentation. Optimization has also benefited from AI's ability to enhance materials design and processes. The review will introduce fundamental AI and ML concepts, including supervised learning, unsupervised learning,…

Citation impact

94
total citations
FWCI
37.57
Percentile
100%
References
469
Citations per year

Authors

10

Topics & keywords

Keywords
  • Artificial intelligence
  • Computer science
  • Interpretability
  • Machine learning
  • Deep learning
  • Benchmarking
  • Data science
  • Reinforcement learning
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