arXiv subjects

Inhyo Lee

Publications and source records attributed to Inhyo Lee.

3 recordsLinked to original sources

arXiv2026

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

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 refer to dominant SG classes as major SGs and underrepresented classes as minor SGs. We introduce Dynamic and Diversity-enhanced Few-shot Retrieval and Rule-Guided Inference for Space-Group Prediction (DyRIS), an LLM-agent-based framework that predicts ranked SG candidates from a given DP composition. DyRIS uses diversity-enhanced dynamic few-shot prompting to retrieve relevant in-context examples while limiting the dominance of frequently represented SGs. It further incorporates rule-guided inference based on B/B' cation ordering, quantitative indicators, and major-SG bias control to refine and rank the final Top-3 SG candidates. We evaluate DyRIS on 3,528 thermodynamically filtered DP entries and compare it with composition-based and descriptor-based baselines. At a training-data ratio of 0.5, DyRIS achieves competitive overall accuracy while obtaining the best Overall Top-1 macro-F1 score and the best performance across all Minor-SG metrics. DyRIS improves Minor-SG Top-1 accuracy by 3.26 percentage points relative to CrabNet and achieves higher Minor-SG Top-3 accuracy than the strongest PyCaret-based baseline. Ablation studies show that diversity-enhanced retrieval, quantitative indicators, major-SG bias control, and B/B' ordering information each contribute to prediction performance. Additional experiments show that the final rule-guided inference step is not easily replaced by conventional classifier- or ranker-based models. These findings demonstrate the potential of combining retrieval-based LLM reasoning with crystallographic domain knowledge for SG prediction in imbalanced materials datasets.

cs.AI↗

arXiv2025

Enhanced Conditional Generation of Double Perovskite by Knowledge-Guided Language Model Feedback

Double perovskites (DPs) are promising candidates for sustainable energy technologies due to their compositional tunability and compatibility with low-energy fabrication, yet their vast design space poses a major challenge for conditional materials discovery. This work introduces a multi-agent, text gradient-driven framework that performs DP composition generation under natural-language conditions by integrating three complementary feedback sources: LLM-based self-evaluation, DP-specific domain knowledge-informed feedback, and ML surrogate-based feedback. Analogous to how knowledge-informed machine learning improves the reliability of conventional data-driven models, our framework incorporates domain-informed text gradients to guide the generative process toward physically meaningful regions of the DP composition space. Systematic comparison of three incremental configurations, (i) pure LLM generation, (ii) LLM generation with LLM reasoning-based feedback, and (iii) LLM generation with domain knowledge-guided feedback, shows that iterative guidance from knowledge-informed gradients improves stability-condition satisfaction without additional training data, achieving over 98% compositional validity and up to 54% stable or metastable candidates, surpassing both the LLM-only baseline (43%) and prior GAN-based results (27%). Analyses of ML-based gradients further reveal that they enhance performance in in-distribution (ID) regions but become unreliable in out-of-distribution (OOD) regimes. Overall, this work provides the first systematic analysis of multi-agent, knowledge-guided text gradients for DP discovery and establishes a generalizable blueprint for MAS-driven generative materials design aimed at advancing sustainable technologies.

cs.AI↗

arXiv2025

IM-Chat: A Multi-agent LLM Framework Integrating Tool-Calling and Diffusion Modeling for Knowledge Transfer in Injection Molding Industry

The injection molding industry faces critical challenges in preserving and transferring field knowledge, particularly as experienced workers retire and multilingual barriers hinder effective communication. This study introduces IM-Chat, a multi-agent framework based on large language models (LLMs), designed to facilitate knowledge transfer in injection molding. IM-Chat integrates both limited documented knowledge (e.g., troubleshooting tables, manuals) and extensive field data modeled through a data-driven process condition generator that infers optimal manufacturing settings from environmental inputs such as temperature and humidity, enabling robust and context-aware task resolution. By adopting a retrieval-augmented generation (RAG) strategy and tool-calling agents within a modular architecture, IM-Chat ensures adaptability without the need for fine-tuning. Performance was assessed across 100 single-tool and 60 hybrid tasks for GPT-4o, GPT-4o-mini, and GPT-3.5-turbo by domain experts using a 10-point rubric focused on relevance and correctness, and was further supplemented by automated evaluation using GPT-4o guided by a domain-adapted instruction prompt. The evaluation results indicate that more capable models tend to achieve higher accuracy, particularly in complex, tool-integrated scenarios. In addition, compared with the fine-tuned single-agent LLM, IM-Chat demonstrated superior accuracy, particularly in quantitative reasoning, and greater scalability in handling multiple information sources. Overall, these findings demonstrate the viability of multi-agent LLM systems for industrial knowledge workflows and establish IM-Chat as a scalable and generalizable approach to AI-assisted decision support in manufacturing.

cs.AI↗