From Scientific Copilots to Tool-Grounded Autonomy: AI Agents in Simulation-Driven Materials Discovery
TL;DR
This review establishes AI agent workflow orchestration as a distinct analytical category within materials discovery and identifies the reporting, validation, and reproducibility conditions required for these systems to function as credible scientific infrastructure rather than as conversational demonstrations.
Abstract
Artificial intelligence (AI) agents and large language model (LLM) agents are beginning to move materials discovery beyond isolated prediction tasks and toward tool-grounded workflows that can retrieve prior knowledge, configure simulations, launch calculations, inspect outputs, and decide what to do next. However, adjacent reviews on materials informatics, self-driving laboratories, natural-language processing in materials science, and autonomous chemistry have not isolated simulation-driven materials workflows as a distinct evidence base. This review addresses that gap through PRISMA-guided searches in Scopus (8 May 2026) and Web of Science (15 June 2026) for English-language journal articles published between 2022 and 2026. The combined search returned 232 records; 27 full texts were assessed and 26 studies were included in the final qualitative synthesis after one full-text exclusion. No eligible study was published in 2022 or 2023, indicating that the field emerged only in 2024 and expanded rapidly in 2025–2026. Catalysis and adsorption tasks (n = 6) and alloy design or evaluation (n = 5) dominated the corpus, while specialized multi-agent architectures were the most common pattern (n = 13). Across the included studies, agentic reasoning was most often coupled to workflow orchestration or integration tools, molecular-dynamics or atomistic simulation environments, and materials-data or machine learning screening pipelines; public repositories or archival artifacts were reported in 18 of 26 studies, experimental validation in six, and robotic closed-loop execution in only one study. The strongest evidence came from workflows that grounded language model decisions in simulators, structured databases, or experimentally verifiable outputs rather than in free-form text alone. This review therefore establishes AI agent workflow orchestration as a distinct analytical category within materials discovery and identifies the reporting, validation, and reproducibility conditions required for these systems to function as credible scientific infrastructure rather than as conversational demonstrations.