GENIUS: an agentic AI framework for autonomous design and execution of simulation protocols (opens in new tab)

Predictive atomistic simulations have propelled materials discovery, yet routine setup and debugging still demand computer specialists. This know-how gap limits the use of Integrated Computational Materials Engineering (ICME), where state-of-the-art codes exist but remain cumbersome for non-experts. We address this bottleneck with GENIUS, an AI-agentic workflow that fuses a smart Quantum ESPRESSO knowledge graph with a tiered hierarchy of large language models supervised by a finite-state err...