DREAMS: Density Functional Theory Based Research Engine for Agentic Materials Simulation 文章

arXiv:2507.14267v2 Announce Type: replace Abstract: Large language model (LLM) agents can execute long-horizon scientific workflows, but their numerical outputs are difficult to trust: agents lose context, game verification checks, and can produce large volumes of plausible yet invalid results. We introduce the DFT-based Research Engine for Agentic Materials Simulation (DREAMS), a hierarchical multi-agent framework for density functional theory (DFT) built around a multi-tier safety guard. The guard applies deterministic checks wherever explicit criteria exist and scoped LLM judgment elsewhere, evaluating one parameter at a time and tracing every value to its registered source. Verification extends from tool-call time, where fabricated, laundered, or unsourced values are rejected before entering the workflow, to report time, where a judge audits the full provenance graph behind every claim; a shared canvas preserves information integrity across hundreds of steps.