With the continued global warming, carbon capture has turned into a highly relevant subject to our daily lives. To discover optimal materials for this purpose, we have turned to an innovative method integrating artificial intelligence (AI) and molecular simulations. Leveraging AI and machine learning, over 120,000 new candidates were generated within minutes. High-throughput screening and molecular dynamics simulations were then used to evaluate their stability and carbon capture capacity. As highlighted in a recent publication in Nature Communications, this innovative approach holds potential not only for advancing carbon capture technologies but also for addressing broader challenges in biomolecular simulations and drug design.