Artificial intelligence for materials discovery, development, and optimization

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, semi-supervised learning, and reinforcement learning (RL), alongside advanced DL models such as recurrent neural networks (RNNs), convolutional neural networks (CNNs), graph neural networks (GNNs), generative models, and Transformer-based models, which are critical for analyzing complex material data sets. It also covers core topics in materials informatics, including structure–property relationships, material descriptors, quantitative structure–property relationships (QSPR), and strategies for managing missing data and small data sets. Despite these advancements, challenges such as inconsistent data quality, limited model interpretability, and a lack of standardized data-sharing frameworks persist. Future efforts will focus on improving robustness, integrating causal reasoning and physics-informed AI, and leveraging multimodal models to enhance scalability and transparency, unlocking new opportunities for more advanced materials discovery, development, and optimization. Furthermore, the integration of quantum computing with AI will enable faster and more accurate results, and ethical frameworks will ensure responsible human-AI collaboration, addressing concerns of bias, transparency, and accountability in decision-making.