The article discusses the potential of single-atom catalysts (SACs) for green hydrogen production through electrochemical water splitting. It highlights the challenges faced in maintaining the stability of isolated atoms under high current densities and the importance of achieving a uniform coordination environment for efficient hydrogen evolution. The integration of single atoms array with biaxial-strained supports is proposed as a solution to enhance both coordination environment and structural stability. The use of high-throughput density functional theory (HT-DFT) calculations and machine learning (ML) is emphasized for efficient screening of catalysts. The study focuses on the development of an Au single atoms array anchored on biaxially strained MoSe2 surface for optimal hydrogen adsorption energy. By leveraging data-driven approaches, the researchers identify the top features influencing catalytic activity and fabricate SAA Au-bMoSe2 nanoshells with high electrocatalytic activity for acidic hydrogen evolution. The results show enhanced performance compared to conventional transition metal single atoms, with multiple hydrogen adsorption sites and improved efficiency even at high current densities. Overall, the research provides valuable insights into the synthesis of single-atom arrays for efficient green hydrogen production, offering a promising pathway towards sustainable energy solutions.