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

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. DREAMS achieves average errors below 1% on the Sol27LC lattice-constant benchmark, reproduces expert-level adsorption-energy differences on the CO/Pt(111) puzzle, and quantifies functional-driven uncertainty with Bayesian ensemble sampling, confirming the face-centered-cubic (FCC) site preference at the generalized gradient approximation (GGA) level. Compared with its unguarded counterpart, which reached a nearly correct answer while only 81% of its essential steps succeeded, the guarded system verifies every essential step at approximately 13 times the input tokens; verification layers can be disabled individually to balance trustworthiness against cost, and the tuned judge rules transfer across five judge models. DREAMS operates at an enhanced L2 (L2+) automation level and demonstrates capabilities approaching L3 automation, providing a path toward trustworthy, high-throughput autonomous materials simulation.