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| Auteurs principaux: | , , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2026
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| Sujets: | |
| Accès en ligne: | https://arxiv.org/abs/2604.11957 |
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| _version_ | 1866910126174109696 |
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| author | Fei, Yuxing Rendy, Bernardus Yang, Xiaochen Woo, Junhee Huang, Xu Li, Chang Wang, Shilong Milsted, David Zeng, Yan Ceder, Gerbrand |
| author_facet | Fei, Yuxing Rendy, Bernardus Yang, Xiaochen Woo, Junhee Huang, Xu Li, Chang Wang, Shilong Milsted, David Zeng, Yan Ceder, Gerbrand |
| contents | Self-driving laboratories promise to accelerate materials discovery. Yet current automated solid-state synthesis platforms are limited to ambient conditions, thereby precluding their use for air-sensitive materials. Here, we present A-Lab for Glovebox Powder Solid-state Synthesis (A-Lab GPSS), a robotic platform capable of synthesizing and characterizing air-sensitive inorganic materials under strict air-free conditions. By integrating an agentic AI framework into the A-Lab GPSS platform, we structure autonomous experimental design through abductive and inductive reasoning. We deploy this platform to explore the vast compositional space of lithium halide spinel solid-state ionic conductors. Across a synthesis campaign comprising 352 samples with diverse compositions, the system explores a broad chemical space, experimentally realizing 72% of the 171 possible pairwise combinations among the 19 metals considered in this study. Over the course of the campaign, the fraction of compositions exhibiting both good ionic conductivity (> 0.05 mS/cm) and high halide spinel phase purity increases from 1.33% in the first 75 agent-proposed samples to 5.33% in the final 75. Furthermore, by inspecting the AI's reasoning processes, we reveal distinct yet complementary discovery strategies: abductive reasoning interrogates abnormal observations within already explored regions, whereas inductive reasoning expands the search into broader, previously unvisited chemical space. This work establishes a scalable platform for the autonomous discovery of complex, air-sensitive solid-state materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2604_11957 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Agentic LLM Reasoning in a Self-Driving Laboratory for Air-Sensitive Lithium Halide Spinel Conductors Fei, Yuxing Rendy, Bernardus Yang, Xiaochen Woo, Junhee Huang, Xu Li, Chang Wang, Shilong Milsted, David Zeng, Yan Ceder, Gerbrand Materials Science Machine Learning Self-driving laboratories promise to accelerate materials discovery. Yet current automated solid-state synthesis platforms are limited to ambient conditions, thereby precluding their use for air-sensitive materials. Here, we present A-Lab for Glovebox Powder Solid-state Synthesis (A-Lab GPSS), a robotic platform capable of synthesizing and characterizing air-sensitive inorganic materials under strict air-free conditions. By integrating an agentic AI framework into the A-Lab GPSS platform, we structure autonomous experimental design through abductive and inductive reasoning. We deploy this platform to explore the vast compositional space of lithium halide spinel solid-state ionic conductors. Across a synthesis campaign comprising 352 samples with diverse compositions, the system explores a broad chemical space, experimentally realizing 72% of the 171 possible pairwise combinations among the 19 metals considered in this study. Over the course of the campaign, the fraction of compositions exhibiting both good ionic conductivity (> 0.05 mS/cm) and high halide spinel phase purity increases from 1.33% in the first 75 agent-proposed samples to 5.33% in the final 75. Furthermore, by inspecting the AI's reasoning processes, we reveal distinct yet complementary discovery strategies: abductive reasoning interrogates abnormal observations within already explored regions, whereas inductive reasoning expands the search into broader, previously unvisited chemical space. This work establishes a scalable platform for the autonomous discovery of complex, air-sensitive solid-state materials. |
| title | Agentic LLM Reasoning in a Self-Driving Laboratory for Air-Sensitive Lithium Halide Spinel Conductors |
| topic | Materials Science Machine Learning |
| url | https://arxiv.org/abs/2604.11957 |