SAMI researchers are utilizing AI/ML techniques to dramatically accelerate the development of technologies critical to minimizing environmental impacts of fossil fuels while working toward net-zero emissions. Science-based AI/ML modeling injects scientific knowledge and puts humans-in-the-loop by leveraging the data resources with advanced, applied energy models and AI/ML science to derive breakthrough technology innovations. Over recent decades, NETL has produced a suite of science-based computational tools to accelerate technology maturation and confront some of the most difficult energy challenges. These tools span multiple projects across the Lab, including multiphase flow science, materials discovery and qualification, geospatial and subsurface geologic understanding and visualization, and energy system optimization.