Materials are Mission Critical to the Sustainability Transition: Accelerating Discovery of Materials for Sustainability

Artificial intelligence (AI) is rapidly transforming the field of materials science, offering a new paradigm to accelerate the discovery and design of sustainable materials. This article explores how AI-driven innovations are enabling breakthroughs across the material spectrum, from recyclable polymers, coolants, to low-carbon cement and crystalline materials for energy applications ‒ advancing goals across material circularity, clean energy transition, and climate resilience. Additionally, it examines current key bottlenecks in AI for materials design, including computational limitations and data gaps. Finally, the article highlights emerging opportunities to close the loop between theory and practice through agentic AI systems and automation, emphasizing the importance of sustained investment and thoughtful deployment to catalyze a more sustainable future.