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This talk summarizes the research experience of the speaker on materials modeling, imaging, and AI/ML method development, which is focused on addressing open issues and challenges in big data, autonomous experimentation, and inverse design of materials for a circular economy. The flexibility of AI/ML data models coupled with the predictive power of physics-based simulations pave the way for closing the loop on autonomous experimentation and possibly nanoscience discoveries that can help close the loop on circular economy. Additionally, the talk will touch upon the future of scientific software development, user-friendly AI/ML tools, data management and their potential impact on the CNM user program.