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LLM-agent framework DyRIS improves space group prediction for imbalanced perovskite data

Researchers have developed DyRIS, a novel LLM-agent framework designed to predict the space groups of double perovskites, a class of materials with significant catalytic potential. Existing datasets for this task are often imbalanced, favoring common space groups over rarer ones. DyRIS addresses this by employing dynamic, diversity-enhanced few-shot prompting to retrieve relevant examples and incorporating rule-guided inference based on crystallographic domain knowledge to refine predictions. This approach improves accuracy, particularly for underrepresented space groups, outperforming existing composition-based and descriptor-based methods. AI

IMPACT Enhances LLM capabilities in scientific research, particularly for imbalanced datasets in materials science.

RANK_REASON Academic paper detailing a new method for materials science using LLMs. [lever_c_demoted from research: ic=1 ai=1.0]

Read on arXiv cs.AI →

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LLM-agent framework DyRIS improves space group prediction for imbalanced perovskite data

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Academic paper detailing a new method for materials science using LLMs. [lever_c_demoted from research: ic=1 ai=1.0]
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COVERAGE [1]

  1. arXiv cs.AI TIER_1 English(EN) · Jongwon Park, Inhyo Lee, Junhyeong Lee, Seunghwa Ryu ·

    Predicting Space Groups of Double Perovskites by LLM with Dynamic Few-Shot Learning

    arXiv:2608.10483v1 Announce Type: new Abstract: Double perovskites (DPs) offer broad compositional tunability, but predicting the space groups (SGs) of stable structures remains difficult because available datasets are often strongly imbalanced toward dominant SG classes. We refe…