A collaborative agent with two lightweight synergistic models for autonomous crystal materials research

Tongyu Shi; Yutang Li; Zhanyuan Li; Qian Liu; Jie Zhou; Wenhe Xu; Yang Li; Dawei Dai; Rui He; Wenhua Zhou; Jiahong Wang; Xue-Feng Yu

arXiv · 2604.11540

A collaborative agent with two lightweight synergistic models for autonomous crystal materials research

Tongyu Shi·Yutang Li·Zhanyuan Li·Qian Liu·Jie Zhou·Wenhe Xu·Yang Li·Dawei Dai·Rui He·Wenhua Zhou·Jiahong Wang·Xue-Feng Yu

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Abstract

Current large language models require hundreds of billions of parameters yet struggle with domain-specific reasoning and tool coordination in materials science. Here, we present MatBrain, a lightweight collaborative agent system with two synergistic models specialization for crystal materials research. MatBrain employs a dual-model architecture: Mat-R1 (30B parameters) as the analytical model providing expert-level domain reasoning, and Mat-T1 (14B parameters) as the executive model orchestrating tool-based actions. Entropy analysis confirms that this architecture resolves the conflict between tool planning and analytical reasoning by decoupling their distinct entropy dynamics. Enabled by this dual-model architecture and structural efficiency, MatBrain significantly outperforms larger general-purpose models while reducing the hardware deployment barrier by over 95%. MatBrain exhibits versatility across structure generation, property prediction, and synthesis planning tasks. Applied to catalyst design, MatBrain generated 30,000 candidate structures and identified 38 promising materials within 48 hours, achieving approximately 100-fold acceleration over traditional approaches. These results demonstrate the potential of lightweight collaborative intelligence for advancing materials research capabilities.

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Tongyu Shi, Yutang Li, Zhanyuan Li, Qian Liu, Jie Zhou, Wenhe Xu, Yang Li, Dawei Dai, Rui He, Wenhua Zhou, Jiahong Wang, Xue-Feng Yu. 2026-04-13. A collaborative agent with two lightweight synergistic models for autonomous crystal materials research. https://arxiv.org/abs/2604.11540

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