Machine learning-driven materials discovery: Unlocking next-generation functional materials – A review

Abstract

The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific progress. This review provides a comprehensive overview of smart, machine learning (ML)-driven approaches, emphasizing their role in predicting material properties, discovering novel compounds, and optimizing material structures. Key methodologies in this field include deep learning, graph neural networks, Bayesian optimization, and automated generative models (GANs, VAEs). These approaches enable the autonomous design of materials with tailored functionalities. By leveraging AutoML frameworks (AutoGluon, TPOT, and H2O.ai), researchers can automate the model selection, hyperparameter tuning, and feature engineering, significantly improving the efficiency of materials informatics. Furthermore, the integration of AI-driven robotic laboratories and high-throughput computing has established a fully automated pipeline for rapid synthesis and experimental validation, drastically reducing the time and cost of material discovery. This review highlights real-world applications of automated ML-driven approaches in predicting mechanical, thermal, electrical, and optical properties of materials, demonstrating successful cases in superconductors, catalysts, photovoltaics, and energy storage systems. We also address key challenges, such as data quality, interpretability, and the integration of AutoML with quantum computing, which are essential for future advancements. Ultimately, combining AI with automated experimentation and computational modeling is transforming the way materials are discovered and optimized. This synergy paves the way for new innovations in energy, electronics, and nanotechnology.