S1-MatAgent: A planner driven multi-agent system for material discovery

Abstract: The discovery of high-performance materials is crucial for technological advancement. Inverse design using multi-agent systems (MAS) shows great potential for new material discovery. However, current MAS for materials research rely on predefined configurations and tools, limiting their adaptability and scalability. To address these limitations, we developed a planner driven multi-agent system (S1-MatAgent) which adopts a Planner-Executor architecture. Planner automatically decomposes complex materials design tasks, dynamically configures various tools to generate dedicated Executor agents for each subtask, significantly reducing reliance on manual workflow construction and specialized configuration. Applied to high-entropy alloy catalysts for hydrogen evolution reactions in alkaline conditions, S1-MatAgent completed full-cycle closed-loop design from literature analysis and composition recommendation to performance optimization and experimental validation. To tackle the deviations between designed materials and target, as well as high experimental verification costs, S1-MatAgent employs a novel composition optimization algorithm based on gradients of machine learning interatomic potential, achieving 27.7 % improvement in material performance. S1-MatAgent designed 13 high-performance catalysts from 20 million candidates, with Ni4Co4Cu1Mo3Ru4 exhibiting an overpotential of 18.6 mV at 10 mA cm-2 and maintaining 97.5 % activity after 500 hours at 500 mA cm-2. The universal MAS framework offers a universal and scalable solution for material discovery, significantly improving design efficiency and adaptability.