GENIUS: An Agentic AI Framework for Autonomous Design and Execution of Simulation Protocols

Computational simulations have revolutionized materials design, accelerating innovation by allowing researchers to explore material properties and their behaviors virtually before experimental validation[1-4]. This shift has led to significant breakthroughs that range from energy storage[5, 6] to pharmaceutical development[7, 8]. However, a persistent challenge undermines this potential: the technical barriers to effective simulation setup disproportionately burden researchers, particularly those whose expertise lies in experimental rather than computational domains. When scientists identify a promising new compound, understanding its fundamental properties often requires computational validation. Y et, even seemingly straightforward simulations frequently lead to lengthy technical challenges. Even experienced computational scientists (physicists, chemists, engineers) find themselves diverted from scientific inquiry toward navigating complex programming challenges, engaging in trial-and-error attempts, and struggling with computational setup details rather than focusing on the scientific questions[9]. Integrated Computational Materials Engineering (ICME) has emerged as a robust framework to accelerate materials development by synergizing experimental data, simulations, and theoretical models across multiple scales.