arXiv subjects

Junhyeong Lee

Publications and source records attributed to Junhyeong Lee.

12 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↗

arXiv2026

Retrieval-Corrected Conformal Prediction for Time Series

Conformal prediction (CP) provides distribution-free prediction intervals for fixed forecasters, but its standard calibration procedure is often inefficient for time series data, where forecast errors are temporally dependent and change across time and operating conditions. Recent time series CP methods improve local calibration using recent, weighted, or localized residuals. Yet local calibration can remain indirect, since broad residual weighting or additional adaptation procedures may dilute the evidence most relevant to the current prediction. This motivates a simple retrieval and correction strategy that selects similar past residuals as local evidence and then corrects the coverage error left by retrieval. In this paper, we propose Retrieval--Corrected Conformal Prediction (RCCP), a retrieval-augmented calibration method for time series prediction intervals. RCCP builds an asymmetric interval from retrieved one-sided residuals and calibrates its normalized retrieval error with a scalar conformal correction. Thus, retrieval provides local residual evidence, while conformal correction determines the final scale needed for coverage. We provide a coverage-gap bound based on the stability of the normalized retrieval error distribution. Across standard benchmarks and backbone forecasters, RCCP attains the target coverage in every setting and achieves the lowest Winkler scores, with fewer severe misses. RCCP also achieves low calibration and inference overhead, showing that retrieval-corrected calibration is an effective and scalable approach to uncertainty quantification in time series forecasting. Code is available at https://github.com/jinsaaang/rccp.

cs.LG↗

arXiv2026

A Multi-Agent Framework for Automated Coarse-Grained Molecular Dynamics of Polymers

Coarse-grained (CG) molecular dynamics extends polymer simulation beyond the scales accessible to all-atom (AA) methods, but bottom-up CG modeling is laborious. The CG resolution is a design choice, so a transferable parameter set is generally not available and the potentials are derived anew for each polymer mapping. Here we present CGMas, a multi-agent framework that automates topology construction, equilibration, mapping, potential derivation, and validation from a natural-language specification of the polymer and target resolution. A large-language-model (LLM) reasoning agent infers the AA topology from polymer name, while layered self-correction resolves physical errors common to unsaturated, heteroatom-containing, and polar polymers. Downstream agents equilibrate the system, map it onto CG representation, derive potentials through Boltzmann inversion, and benchmark the model against its atomistic reference. CGMas completed all 27 homopolymer and copolymer tasks, matched the AA density to within 5% in 22, and reduced simulation from 38-88 min to 1 min, establishing agentic LLMs as a route to automated polymer coarse-graining.

cs.AI↗

arXiv2026

Decision-Focused Learning via Tangent-Space Projection of Prediction Error

Decision-Focused Learning (DFL) trains predictors to improve downstream decision quality, but computing regret gradients typically requires differentiating through solvers or relying on surrogate losses, which can be computationally expensive or deviate from the true objective. We show that, under standard regularity with locally stable active constraints, the regret gradient admits a closed-form geometric characterization, equivalent to the prediction error projected onto the tangent space of active constraints, scaled by local curvature. This reveals that regret gradients can be obtained by filtering decision-irrelevant components from the MSE gradient, providing a simpler and more direct alternative to existing approaches. Based on this, we propose PEAR (Projected Error As Regret-gradient), which computes regret gradients via a reduced linear system over active constraints, avoiding differentiation through solver iterations or additional optimization solves. Experiments on LP benchmarks and a real-world QP task show that PEAR achieves the best decision quality among all baselines while being the most computationally efficient, with gains that persist under constraint shifts.

cs.LG↗

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

Real-Time Structural Health Monitoring with Bayesian Neural Networks: Distinguishing Aleatoric and Epistemic Uncertainty for Digital Twin Frameworks

Reliable real-time analysis of sensor data is essential for structural health monitoring (SHM) of high-value assets, yet a major challenge is to obtain spatially resolved full-field aleatoric and epistemic uncertainties for trustworthy decision-making. We present an integrated SHM framework that combines principal component analysis (PCA), a Bayesian neural network (BNN), and Hamiltonian Monte Carlo (HMC) inference, mapping sparse strain gauge measurements onto leading PCA modes to reconstruct full-field strain distributions with uncertainty quantification. The framework was validated through cyclic four-point bending tests on carbon fiber reinforced polymer (CFRP) specimens with varying crack lengths, achieving accurate strain field reconstruction (R squared value > 0.9) while simultaneously producing real-time uncertainty fields. A key contribution is that the BNN yields robust full-field strain reconstructions from noisy experimental data with crack-induced strain singularities, while also providing explicit representations of two complementary uncertainty fields. Considered jointly in full-field form, the aleatoric and epistemic uncertainty fields make it possible to diagnose at a local level, whether low-confidence regions are driven by data-inherent issues or by model-related limitations, thereby supporting reliable decision-making. Collectively, the results demonstrate that the proposed framework advances SHM toward trustworthy digital twin deployment and risk-aware structural diagnostics.

cs.LG↗

arXiv2025

Return Prediction for Mean-Variance Portfolio Selection: How Decision-Focused Learning Shapes Forecasting Models

Markowitz laid the foundation of portfolio theory through the mean-variance optimization (MVO) framework. However, the effectiveness of MVO is contingent on the precise estimation of expected returns, variances, and covariances of asset returns, which are typically uncertain. Machine learning models are becoming useful in estimating uncertain parameters, and such models are trained to minimize prediction errors, such as mean squared errors (MSE), which treat prediction errors uniformly across assets. Recent studies have pointed out that this approach would lead to suboptimal decisions and proposed Decision-Focused Learning (DFL) as a solution, integrating prediction and optimization to improve decision-making outcomes. While studies have shown DFL's potential to enhance portfolio performance, the detailed mechanisms of how DFL modifies prediction models for MVO remain unexplored. This study investigates how DFL adjusts stock return prediction models to optimize decisions in MVO. Theoretically, we show that DFL's gradient can be interpreted as tilting the MSE-based prediction errors by the inverse covariance matrix, effectively incorporating inter-asset correlations into the learning process, while MSE treats each asset's error independently. This tilting mechanism leads to systematic prediction biases where DFL overestimates returns for assets included in portfolios while underestimating excluded assets. Our findings reveal why DFL achieves superior portfolio performance despite higher prediction errors. The strategic biases are features, not flaws.

q-fin.PM↗

arXiv2025

Mean-Variance Efficient Collaborative Filtering for Stock Recommendation

The rise of FinTech has transformed financial services online, yet stock recommender systems have received limited attention. Personalized stock recommendations can significantly impact customer engagement and satisfaction within the industry. However, traditional investment recommendations focus on high-return stocks or highly diversified portfolios, often neglecting user preferences. The former would result in unsuccessful investment because accurately predicting stock prices is almost impossible, whereas the latter would not be accepted by investors because many investors, including both individuals and institutional portfolio managers, who typically hold focused portfolios based on their investment strategies and interests. Collaborative filtering (CF) also may not be directly applicable to stock recommendations, because it is inappropriate to just recommend stocks that users like. The key is to optimally blend user's preference with the portfolio theory. However, no existing model considers both aspects. We propose a simple yet effective model, called mean-variance efficient collaborative filtering (MVECF). Our model is designed to improve the Pareto optimality in a trade-off between the risk and return by systemically handling uncertainties in stock prices. Experiments on real-world data show our model can increase the mean-variance efficiency of recommended portfolios while sacrificing just a small amount of recommendation accuracy. Finally, we further show MVECF is easily applicable to the graph-based ranking model.

cs.IR↗

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↗

arXiv2025

Your AI, Not Your View: The Bias of LLMs in Investment Analysis

In finance, Large Language Models (LLMs) face frequent knowledge conflicts arising from discrepancies between their pre-trained parametric knowledge and real-time market data. These conflicts are especially problematic in real-world investment services, where a model's inherent biases can misalign with institutional objectives, leading to unreliable recommendations. Despite this risk, the intrinsic investment biases of LLMs remain underexplored. We propose an experimental framework to investigate emergent behaviors in such conflict scenarios, offering a quantitative analysis of bias in LLM-based investment analysis. Using hypothetical scenarios with balanced and imbalanced arguments, we extract the latent biases of models and measure their persistence. Our analysis, centered on sector, size, and momentum, reveals distinct, model-specific biases. Across most models, a tendency to prefer technology stocks, large-cap stocks, and contrarian strategies is observed. These foundational biases often escalate into confirmation bias, causing models to cling to initial judgments even when faced with increasing counter-evidence. A public leaderboard benchmarking bias across a broader set of models is available at https://linqalpha.com/leaderboard

q-fin.PM↗

arXiv2025

Toward Knowledge-Guided AI for Inverse Design in Manufacturing: A Perspective on Domain, Physics, and Human-AI Synergy

Artificial intelligence (AI) is reshaping inverse design in manufacturing, enabling high-performance discovery in materials, products, and processes. However, purely data-driven approaches often struggle in realistic manufacturing settings characterized by sparse data, high-dimensional design spaces, and complex constraints. This perspective proposes an integrated framework built on three complementary pillars: domain knowledge to establish physically meaningful objectives and constraints while removing variables with limited relevance, physics-informed machine learning to enhance generalization under limited or biased data, and large language model-based interfaces to support intuitive, human-centered interaction. Using injection molding as an illustrative example, we demonstrate how these components can operate in practice and conclude by highlighting key challenges for applying such approaches in realistic manufacturing environments.

cs.AI↗

arXiv2025

Symbol-based entity marker highlighting for enhanced text mining in materials science with generative AI

The construction of experimental datasets is essential for expanding the scope of data-driven scientific discovery. Recent advances in natural language processing (NLP) have facilitated automatic extraction of structured data from unstructured scientific literature. While existing approaches-multi-step and direct methods-offer valuable capabilities, they also come with limitations when applied independently. Here, we propose a novel hybrid text-mining framework that integrates the advantages of both methods to convert unstructured scientific text into structured data. Our approach first transforms raw text into entity-recognized text, and subsequently into structured form. Furthermore, beyond the overall data structuring framework, we also enhance entity recognition performance by introducing an entity marker-a simple yet effective technique that uses symbolic annotations to highlight target entities. Specifically, our entity marker-based hybrid approach not only consistently outperforms previous entity recognition approaches across three benchmark datasets (MatScholar, SOFC, and SOFC slot NER) but also improve the quality of final structured data-yielding up to a 58% improvement in entity-level F1 score and up to 83% improvement in relation-level F1 score compared to direct approach.

cs.CL↗