Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies.

This perspective article explores the convergence of advanced digital technologies, including high-performance computing (HPC), artificial intelligence, machine learning, and sophisticated data management workflows. The primary objective is to enhance the accessibility of multiscale simulations and their integration with other computational techniques, thereby advancing the field of nanomaterials technologies. The proposed approach relies on key strategies and digital technologies employed to achieve efficient and innovative materials discovery, emphasizing a fully digital, data-centric methodology.