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Yuan An

Publications and source records attributed to Yuan An.

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From Mastery Profile to Simulated Response: Stochastic Student Knowledge Graphs (SSKG) for Faithful LLM Student Simulation

Large language models (LLMs) are increasingly used to simulate students at different mastery levels. These simulations can generate synthetic training data and stress-test tutoring systems. However, common prompt-based approaches leave the answer decision to the LLM, which tends to perform according to its built-in capabilities even when instructed to simulate a student with low mastery. As a result, these approaches may have difficulty distinguishing students with low and high levels of mastery. We demonstrate this limitation using 379 College Board-calibrated SAT Algebra items and five archetypal mastery profiles. Three LLMs from three vendors (Gemini 3.1 Flash Lite, Claude Haiku 4.5, and GPT-5.4-mini) achieve 96.8-100% accuracy across all profiles. To address this limitation, we introduce a method grounded in a Stochastic Student Knowledge Graph (SSKG). A curriculum knowledge graph (CKG) is extracted from an open algebra textbook, and each SAT solution is decomposed into a chain of required triples. The SSKG assigns a mastery probability to each triple, which is sampled to determine question correctness. An LLM then generates a first-person rationale consistent with the outcome. The simulation reduces accuracy to 44.1-85.2% across profiles and produces a clear monotone mastery gradient.

cs.AI

Orchestrating LLM Agents for Scientific Research: A Pilot Study of Multiple Choice Question (MCQ) Generation and Evaluation

Advances in large language models (LLMs) are rapidly transforming scientific work, yet empirical evidence on how these systems reshape research activities remains limited. We report a mixed-methods pilot evaluation of an AI-orchestrated research workflow in which a human researcher coordinated multiple LLM-based agents to perform data extraction, corpus construction, artifact generation, and artifact evaluation. Using the generation and assessment of multiple-choice questions (MCQs) as a testbed, we collected 1,071 SAT Math MCQs and employed LLM agents to extract questions from PDFs, retrieve and convert open textbooks into structured representations, align each MCQ with relevant textbook content, generate new MCQs under specified difficulty and cognitive levels, and evaluate both original and generated MCQs using a 24-criterion quality framework. Across all evaluations, average MCQ quality was high. However, criterion-level analysis and equivalence testing show that generated MCQs are not fully comparable to expert-vetted baseline questions. Strict similarity (24/24 criteria equivalent) was never achieved. Persistent gaps concentrated in skill\ depth, cognitive engagement, difficulty calibration, and metadata alignment, while surface-level qualities, such as {grammar fluency}, {clarity options}, {no duplicates}, were consistently strong. Beyond MCQ outcomes, the study documents a labor shift. The researcher's work moved from ``authoring items'' toward {specification, orchestration, verification}, and {governance}. Formalizing constraints, designing rubrics, building validation loops, recovering from tool failures, and auditing provenance constituted the primary activities. We discuss implications for the future of scientific work, including emerging ``AI research operations'' skills required for AI-empowered research pipelines.

cs.CY

Human-in-the-Loop and AI: Crowdsourcing Metadata Vocabulary for Materials Science

Metadata vocabularies are essential for advancing FAIR and FARR data principles, but their development constrained by limited human resources and inconsistent standardization practices. This paper introduces MatSci-YAMZ, a platform that integrates artificial intelligence (AI) and human-in-the-loop (HILT), including crowdsourcing, to support metadata vocabulary development. The paper reports on a proof-of-concept use case evaluating the AI-HILT model in materials science, a highly interdisciplinary domain Six (6) participants affiliated with the NSF Institute for Data-Driven Dynamical Design (ID4) engaged with the MatSci-YAMZ plaform over several weeks, contributing term definitions and providing examples to prompt the AI-definitions refinement. Nineteen (19) AI-generated definitions were successfully created, with iterative feedback loops demonstrating the feasibility of AI-HILT refinement. Findings confirm the feasibility AI-HILT model highlighting 1) a successful proof of concept, 2) alignment with FAIR and open-science principles, 3) a research protocol to guide future studies, and 4) the potential for scalability across domains. Overall, MatSci-YAMZ's underlying model has the capacity to enhance semantic transparency and reduce time required for consensus building and metadata vocabulary development.

cs.AI

Rate-Distortion Guided Knowledge Graph Construction from Lecture Notes Using Gromov-Wasserstein Optimal Transport

Task-oriented knowledge graphs (KGs) enable AI-powered learning assistant systems to automatically generate high-quality multiple-choice questions (MCQs). Yet converting unstructured educational materials, such as lecture notes and slides, into KGs that capture key pedagogical content remains difficult. We propose a framework for knowledge graph construction and refinement grounded in rate-distortion (RD) theory and optimal transport geometry. In the framework, lecture content is modeled as a metric-measure space, capturing semantic and relational structure, while candidate KGs are aligned using Fused Gromov-Wasserstein (FGW) couplings to quantify semantic distortion. The rate term, expressed via the size of KG, reflects complexity and compactness. Refinement operators (add, merge, split, remove, rewire) minimize the rate-distortion Lagrangian, yielding compact, information-preserving KGs. Our prototype applied to data science lectures yields interpretable RD curves and shows that MCQs generated from refined KGs consistently surpass those from raw notes on fifteen quality criteria. This study establishes a principled foundation for information-theoretic KG optimization in personalized and AI-assisted education.

cs.AI

Enhancing Student Learning with LLM-Generated Retrieval Practice Questions: An Empirical Study in Data Science Courses

Retrieval practice is a well-established pedagogical technique known to significantly enhance student learning and knowledge retention. However, generating high-quality retrieval practice questions is often time-consuming and labor intensive for instructors, especially in rapidly evolving technical subjects. Large Language Models (LLMs) offer the potential to automate this process by generating questions in response to prompts, yet the effectiveness of LLM-generated retrieval practice on student learning remains to be established. In this study, we conducted an empirical study involving two college-level data science courses, with approximately 60 students. We compared learning outcomes during one week in which students received LLM-generated multiple-choice retrieval practice questions to those from a week in which no such questions were provided. Results indicate that students exposed to LLM-generated retrieval practice achieved significantly higher knowledge retention, with an average accuracy of 89%, compared to 73% in the week without such practice. These findings suggest that LLM-generated retrieval questions can effectively support student learning and may provide a scalable solution for integrating retrieval practice into real-time teaching. However, despite these encouraging outcomes and the potential time-saving benefits, cautions must be taken, as the quality of LLM-generated questions can vary. Instructors must still manually verify and revise the generated questions before releasing them to students.

cs.AI

Enhancing Semantic Interoperability Across Materials Science With HIVE4MAT

HIVE4MAT is a linked data interactive application for navigating ontologies of value to materials science. HIVE enables automatic indexing of textual resources with standardized terminology. This article presents the motivation underlying HIVE4MAT, explains the system architecture, reports on two evaluations, and discusses future plans.

cs.IR

Research evolution of metal organic frameworks: A scientometric approach with human-in-the-loop

This paper reports on a scientometric analysis bolstered by human in the loop, domain experts, to examine the field of metal organic frameworks (MOFs) research. Scientometric analyses reveal the intellectual landscape of a field. The study engaged MOF scientists in the design and review of our research workflow. MOF materials are an essential component in next generation renewable energy storage and biomedical technologies. The research approach demonstrates how engaging experts, via human in the loop processes, can help develop a comprehensive view of a field research trends, influential works, and specialized topics.

cs.DL

Is the Lecture Engaging for Learning? Lecture Voice Sentiment Analysis for Knowledge Graph-Supported Intelligent Lecturing Assistant (ILA) System

This paper introduces an intelligent lecturing assistant (ILA) system that utilizes a knowledge graph to represent course content and optimal pedagogical strategies. The system is designed to support instructors in enhancing student learning through real-time analysis of voice, content, and teaching methods. As an initial investigation, we present a case study on lecture voice sentiment analysis, in which we developed a training set comprising over 3,000 one-minute lecture voice clips. Each clip was manually labeled as either engaging or non-engaging. Utilizing this dataset, we constructed and evaluated several classification models based on a variety of features extracted from the voice clips. The results demonstrate promising performance, achieving an F1-score of 90% for boring lectures on an independent set of over 800 test voice clips. This case study lays the groundwork for the development of a more sophisticated model that will integrate content analysis and pedagogical practices. Our ultimate goal is to aid instructors in teaching more engagingly and effectively by leveraging modern artificial intelligence techniques.

cs.AI

Metadata for Scientific Experiment Reporting: A Case Study in Metal-Organic Frameworks

Research methods and procedures are core aspects of the research process. Metadata focused on these components is critical to supporting the FAIR principles, particularly reproducibility. The research reported on in this paper presents a methodological framework for metadata documentation supporting the reproducibility of research producing Metal Organic Frameworks (MOFs). The MOF case study involved natural language processing to extract key synthesis experiment information from a corpus of research literature. Following, a classification activity was performed by domain experts to identify entity-relation pairs. Results include: 1) a research framework for metadata design, 2) a metadata schema that includes nine entities and two relationships for reporting MOF synthesis experiments, and 3) a growing database of MOF synthesis reports structured by our metadata scheme. The metadata schema is intended to support discovery and reproducibility of metal-organic framework research and the FAIR principles. The paper provides background information, identifies the research goals and objectives, research design, results, a discussion, and the conclusion.

cs.DL

Characterizing Semantic Ambiguity of the Materials Science Ontologies

Growth in computational materials science and initiatives such as the Materials Genome Initiative (MGI) and the European Materials Modelling Council (EMMC) has motivated the development and application of ontologies. A key factor has been increased adoption of the FAIR principles, making research data findable, accessible, interoperable, and reusable (Wilkinson et al. 2016). This paper characterizes semantic interoperability among a subset of materials science ontologies in the MatPortal repository. Background context covers semantic interoperability, ontological commitment, and the materials science ontology landscape. The research focused on MatPortal's two interoperability protocols: LOOM term matching and URI matching. Results report the degree of overlap and demonstrate the different types of ambiguity among ontologies. The discussion considers implications for FAIR and AI, and the conclusion highlight key findings and next steps.

cs.DL

Knowledge Graph Question Answering for Materials Science (KGQA4MAT): Developing Natural Language Interface for Metal-Organic Frameworks Knowledge Graph (MOF-KG) Using LLM

We present a comprehensive benchmark dataset for Knowledge Graph Question Answering in Materials Science (KGQA4MAT), with a focus on metal-organic frameworks (MOFs). A knowledge graph for metal-organic frameworks (MOF-KG) has been constructed by integrating structured databases and knowledge extracted from the literature. To enhance MOF-KG accessibility for domain experts, we aim to develop a natural language interface for querying the knowledge graph. We have developed a benchmark comprised of 161 complex questions involving comparison, aggregation, and complicated graph structures. Each question is rephrased in three additional variations, resulting in 644 questions and 161 KG queries. To evaluate the benchmark, we have developed a systematic approach for utilizing the LLM, ChatGPT, to translate natural language questions into formal KG queries. We also apply the approach to the well-known QALD-9 dataset, demonstrating ChatGPT's potential in addressing KGQA issues for different platforms and query languages. The benchmark and the proposed approach aim to stimulate further research and development of user-friendly and efficient interfaces for querying domain-specific materials science knowledge graphs, thereby accelerating the discovery of novel materials.

cs.AI

Materials Science Ontology Design with an Analytico-Synthetic Facet Analysis Framework

Researchers across nearly every discipline seek to leverage ontologies for knowledge discovery and computational tasks; yet, the number of machine readable materials science ontologies is limited. The work presented in this paper explores the Processing, Structure, Properties and Performance (PSPP) framework for accelerating the development of materials science ontologies. We pursue a case study framed by the creation of an Aerogel ontology and a Battery Cathode ontology and demonstrate the Helping Interdisciplinary Vocabulary Engineer for Materials Science (HIVE4MAT) as a proof of concept showing PSPP relationships. The paper includes background context covering materials science, the PSPP framework, and faceted analysis for ontologies. We report our research objectives, methods, research procedures, and results. The findings indicate that the PSPP framework offers a rubric that may help guide and potentially accelerate ontology development.

cs.DL

Exploring Wasserstein Distance across Concept Embeddings for Ontology Matching

Measuring the distance between ontological elements is fundamental for ontology matching. String-based distance metrics are notorious for shallow syntactic matching. In this exploratory study, we investigate Wasserstein distance targeting continuous space that can incorporate various types of information. We use a pre-trained word embeddings system to embed ontology element labels. We examine the effectiveness of Wasserstein distance for measuring similarity between ontologies, and discovering and refining matchings between individual elements. Our experiments with the OAEI conference track and MSE benchmarks achieved competitive results compared to the leading systems.

cs.AI

Repurposing Knowledge Graph Embeddings for Triple Representation via Weak Supervision

The majority of knowledge graph embedding techniques treat entities and predicates as separate embedding matrices, using aggregation functions to build a representation of the input triple. However, these aggregations are lossy, i.e. they do not capture the semantics of the original triples, such as information contained in the predicates. To combat these shortcomings, current methods learn triple embeddings from scratch without utilizing entity and predicate embeddings from pre-trained models. In this paper, we design a novel fine-tuning approach for learning triple embeddings by creating weak supervision signals from pre-trained knowledge graph embeddings. We develop a method for automatically sampling triples from a knowledge graph and estimating their pairwise similarities from pre-trained embedding models. These pairwise similarity scores are then fed to a Siamese-like neural architecture to fine-tune triple representations. We evaluate the proposed method on two widely studied knowledge graphs and show consistent improvement over other state-of-the-art triple embedding methods on triple classification and triple clustering tasks.

cs.CL

Building Open Knowledge Graph for Metal-Organic Frameworks (MOF-KG): Challenges and Case Studies

Metal-Organic Frameworks (MOFs) are a class of modular, porous crystalline materials that have great potential to revolutionize applications such as gas storage, molecular separations, chemical sensing, catalysis, and drug delivery. The Cambridge Structural Database (CSD) reports 10,636 synthesized MOF crystals which in addition contains ca. 114,373 MOF-like structures. The sheer number of synthesized (plus potentially synthesizable) MOF structures requires researchers pursue computational techniques to screen and isolate MOF candidates. In this demo paper, we describe our effort on leveraging knowledge graph methods to facilitate MOF prediction, discovery, and synthesis. We present challenges and case studies about (1) construction of a MOF knowledge graph (MOF-KG) from structured and unstructured sources and (2) leveraging the MOF-KG for discovery of new or missing knowledge.

cs.AI

Clustering and Network Analysis for the Embedding Spaces of Sentences and Sub-Sentences

Sentence embedding methods offer a powerful approach for working with short textual constructs or sequences of words. By representing sentences as dense numerical vectors, many natural language processing (NLP) applications have improved their performance. However, relatively little is understood about the latent structure of sentence embeddings. Specifically, research has not addressed whether the length and structure of sentences impact the sentence embedding space and topology. This paper reports research on a set of comprehensive clustering and network analyses targeting sentence and sub-sentence embedding spaces. Results show that one method generates the most clusterable embeddings. In general, the embeddings of span sub-sentences have better clustering properties than the original sentences. The results have implications for future sentence embedding models and applications.

cs.CL

Price change prediction of ultra high frequency financial data based on temporal convolutional network

Through in-depth analysis of ultra high frequency (UHF) stock price change data, more reasonable discrete dynamic distribution models are constructed in this paper. Firstly, we classify the price changes into several categories. Then, temporal convolutional network (TCN) is utilized to predict the conditional probability for each category. Furthermore, attention mechanism is added into the TCN architecture to model the time-varying distribution for stock price change data. Empirical research on constituent stocks of Chinese Shenzhen Stock Exchange 100 Index (SZSE 100) found that the TCN framework model and the TCN (attention) framework have a better overall performance than GARCH family models and the long short-term memory (LSTM) framework model for the description of the dynamic process of the UHF stock price change sequence. In addition, the scale of the dataset reached nearly 10 million, to the best of our knowledge, there has been no previous attempt to apply TCN to such a large-scale UHF transaction price dataset in Chinese stock market.

q-fin.CP

A Survey of Embedding Space Alignment Methods for Language and Knowledge Graphs

Neural embedding approaches have become a staple in the fields of computer vision, natural language processing, and more recently, graph analytics. Given the pervasive nature of these algorithms, the natural question becomes how to exploit the embedding spaces to map, or align, embeddings of different data sources. To this end, we survey the current research landscape on word, sentence and knowledge graph embedding algorithms. We provide a classification of the relevant alignment techniques and discuss benchmark datasets used in this field of research. By gathering these diverse approaches into a singular survey, we hope to further motivate research into alignment of embedding spaces of varied data types and sources.

cs.CL