MatOS: An Agent Operating System for Materials Research

Abstract

Materials research relies on scattered and growing data, knowledge, and simulation tools, and a single study often spans multi-day workflows across literature analysis, computation, and experiment. Large language model agents can now retrieve materials data, operate simulation codes, and close design-synthesis-characterization loops with autonomous laboratories. However, extending these agents with new capabilities, keeping long-running tasks on track, and letting them learn from past tasks and user feedback remain difficult. Here we present MatOS, an agent operating system for materials research with three core components: (1) a layered scientific asset graph that organizes data, knowledge, tools, skills, roles, and workflows as reusable assets; (2) a stateful adaptive workflow that runs tasks as explicit execution graphs with scientific checks, so that they can be resumed and traced; and (3) evidence-driven asset evolution, which revises these assets from execution records and user feedback. On ResearchClawBench, MatOS improves on the previously best-performing agent by 11.15% with the same base model and extends the cost-score Pareto frontier. With a common base model, it outperforms Codex CLI and Claude Code, exceeding Codex CLI by 2.13% on MatTools and 4.17% on SciAgentGym. In eight research cases, MatOS narrowed more than 30 million candidate structures to 97 solid-electrolyte candidates, identified 89 halide variants with higher computed conductivity than their parent structures, linked the force errors of 11 pretrained interatomic potentials to local atomic environments, and supported two new methods that reduce errors by 3.1% and 13.6% relative to their baselines. These results show that organizing research capabilities as reusable, evolving assets enables agents to carry out long, multistage materials studies. Code is available at https://github.com/DingyangLyu/MatOS.