Abstract: In the context of the new engineering disciplines, the cultivation of graduate students in the field of computational materials should adhere to the principles of moral education, enhancing professional identity, deepening curriculum and teaching reforms, and emphasizing the combination of theoretical calculations and experimental research. Teachers should strengthen the training of graduate students in literature review and knowledge acquisition, guide them to enhance their learning of computer software fundamentals, encourage them to communicate more with academic peers, and comprehensively cultivate their innovation abilities.