Authors:Mingze Li, Yu Rong, Songyou Li, Lihong Wang, Jiacheng Cen, Liming Wu, Anyi Li, Zongzhao Li, Qiuliang Liu, Rui Jiao, Tian Bian, Pengju Wang, Hao Sun, Jianfeng Zhang, Ji-Rong Wen, Deli Zhao, Shifeng Jin, Tingyang Xu, Wenbing Huang
Abstract:The discovery of novel materials is critical for global energy and quantum technology transitions. While deep learning has fundamentally reshaped this landscape, existing predictive or generative models typically operate in isolation, lacking the autonomous orchestration required to execute the full discovery process. Here we present ElementsClaw, an agentic framework for materials discovery that synergizes Large Atomic Models (LAMs) with Large Language Models (LLMs). In response to varied human requirements, ElementsClaw dynamically orchestrates a suite of LAM tools finetuned from our proposed model Elements for atomic-scale numerical computation, while leveraging LLMs for high-level semantic reasoning. This shift moves AI-driven materials science from isolated processes toward integrated and human interactive discovery. In the demanding domain of superconductors, our agentic system guides the experimental synthesis of four new superconductors, including Zr3ScRe8 with a transition temperature of 6.8 K and HfZrRe4 at 6.7 K. At scale, ElementsClaw screens more than 2.4 million stable crystals within only 28 GPU hours, identifying 68,000 high-confidence superconducting candidates and vastly expanding the known superconducting space. These results demonstrate how our agent accelerates materials discovery with high physical fidelity.
| Subjects: | Machine Learning (cs.LG); Materials Science (cond-mat.mtrl-sci) |
| Cite as: | arXiv:2604.23758 [cs.LG] |
| (or arXiv:2604.23758v1 [cs.LG] for this version) | |
| https://doi.org/10.48550/arXiv.2604.23758 arXiv-issued DOI via DataCite (pending registration) |
From: Mingze Li [view email]
[v1]
Sun, 26 Apr 2026 15:14:38 UTC (15,857 KB)
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