Machine Learning in the Development of Adsorbents for Clean Energy Application and Greenhouse Gas Capture

Abstract Addressing climate change challenges by reducing greenhouse gas levels requires innovative adsorbent materials for clean energy applications. Recent progress in machine learning has stimulated technological breakthroughs in the discovery, design, and deployment of materials with potential for high‐performance and low‐cost clean energy applications. This review summarizes basic machine learning methods—data collection, featurization, model generation, and model evaluation—and reviews their use in the development of robust adsorbent materials. Key case studies are provided where these methods are used to accelerate adsorbent materials design and discovery, optimize synthesis conditions, and understand complex feature–property relationships. The review provides a concise resource for researchers wishing to use machine learning methods to rapidly develop effective adsorbent materials with a positive impact on the environment.