5 papers
The Precursor Genome: A Pairwise Reaction Dataset for Solid-State Synthesis
Lauren N. Walters, Matthew J. McDermott, Bernardus Rendy +3
Solid-state reactions remain the dominant route to inorganic materials, yet no large, machine-readable dataset reports their experimental protocols and outcomes with consistent pro…
Generative design of inorganic materials
Jose Recatala-Gomez, Haiwen Dai, Zhu Ruiming +9
Materials discovery is fundamental to advance next-generation technologies as well as for sustainable and circular economy. Beyond computational screening, generative models are ef…
Agentic LLM Reasoning in a Self-Driving Laboratory for Air-Sensitive Lithium Halide Spinel Conductors
Yuxing Fei, Bernardus Rendy, Xiaochen Yang +7
Self-driving laboratories promise to accelerate materials discovery. Yet current automated solid-state synthesis platforms are limited to ambient conditions, thereby precluding the…
CASCADE: Cumulative Agentic Skill Creation through Autonomous Development and Evolution
Xu Huang, Junwu Chen, Yuxing Fei +3
Large language model (LLM) agents currently depend on predefined tools or early-stage tool generation, limiting their adaptability and scalability to complex scientific tasks. We i…
Dara: Automated multiple-hypothesis phase identification and refinement from powder X-ray diffraction
Yuxing Fei, Matthew J. McDermott, Christopher L. Rom +2
Powder X-ray diffraction (XRD) is a foundational technique for characterizing crystalline materials. However, the reliable interpretation of XRD patterns, particularly in multiphas…