Jane Greenberg

Yuan An, Jane Greenberg, Alex Kalinowski et al.

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.

Yuan An, Jane Greenberg, Xintong Zhao et al.

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.

Dom Jebbia, Xiaojun Wang, Yasin Bakis et al.

Flexible metadata pipelines are crucial for supporting the FAIR data principles. Despite this need, researchers seldom report their approaches for identifying metadata standards and protocols that support optimal flexibility. This paper reports on an initiative targeting the development of a flexible metadata pipeline for a collection containing over 300,000 digital fish specimen images, harvested from multiple data repositories and fish collections. The images and their associated metadata are being used for AI-related scientific research involving automated species identification, segmentation and trait extraction. The paper provides contextual background, followed by the presentation of a four-phased approach involving: 1. Assessment of the Problem, 2. Investigation of Solutions, 3. Implementation, and 4. Refinement. The work is part of the NSF Harnessing the Data Revolution, Biology Guided Neural Networks (NSF/HDR-BGNN) project and the HDR Imageomics Institute. An RDF graph prototype pipeline is presented, followed by a discussion of research implications and conclusion summarizing the results.

Yuan An, Alex Kalinowski, Jane Greenberg

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.

Sam Grabus, Peter Melville Logan, Jane Greenberg

This research explores temporal concept drift and temporal alignment in knowledge organization systems (KOS). A comparative analysis is pursued using the 1910 Library of Congress Subject Headings, 2020 FAST Topical, and automatic indexing. The use case involves a sample of 90 nineteenth-century Encyclopedia Britannica entries. The entries were indexed using two approaches: 1) full-text indexing; 2) Named Entity Recognition was performed upon the entries with Stanza, Stanford's NLP toolkit, and entities were automatically indexed with the Helping Interdisciplinary Vocabulary application (HIVE), using both 1910 LCSH and FAST Topical. The analysis focused on three goals: 1) identifying results that were exclusive to the 1910 LCSH output; 2) identifying terms in the exclusive set that have been deprecated from the contemporary LCSH, demonstrating temporal concept drift; and 3) exploring the historical significance of these deprecated terms. Results confirm that historical vocabularies can be used to generate anachronistic subject headings representing conceptual drift across time in KOS and historical resources. A methodological contribution is made demonstrating how to study changes in KOS over time and improve the contextualization of historical humanities resources.

Jane Greenberg, Scott McClellan, Addy Ireland et al.

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.

Yuan An, Ruhma Hashmi, Michelle Rogers et al.

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.

Christopher B. Rauch, Mat Kelly, John A. Kunze et al.

FAIR metadata is critical to supporting FAIR data overall. Transparency, community engagement, and flexibility are key aspects of FAIR that apply to metadata. This paper presents YAMZ (Yet Another Metadata Zoo), a community-driven vocabulary application that supports FAIR. The history ofYAMZ and its original features are reviewed, followed by a presentation of recent innovations and a discussion of how YAMZ supports FAIR principles. The conclusion identifies next steps and key outputs.

Yuan An, Alexander Kalinowski, Jane Greenberg

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.

Xintong Zhao, Steven Lopez, Semion Saikin et al.

Scientific literature is one of the most significant resources for sharing knowledge. Researchers turn to scientific literature as a first step in designing an experiment. Given the extensive and growing volume of literature, the common approach of reading and manually extracting knowledge is too time consuming, creating a bottleneck in the research cycle. This challenge spans nearly every scientific domain. For the materials science, experimental data distributed across millions of publications are extremely helpful for predicting materials properties and the design of novel materials. However, only recently researchers have explored computational approaches for knowledge extraction primarily for inorganic materials. This study aims to explore knowledge extraction for organic materials. We built a research dataset composed of 855 annotated and 708,376 unannotated sentences drawn from 92,667 abstracts. We used named-entity-recognition (NER) with BiLSTM-CNN-CRF deep learning model to automatically extract key knowledge from literature. Early-phase results show a high potential for automated knowledge extraction. The paper presents our findings and a framework for supervised knowledge extraction that can be adapted to other scientific domains.

Jane Greenberg, Xintong Zhao, Joseph Adair et al.

Introduces HIVE-4-MAT - Helping Interdisciplinary Vocabulary Engineering for Materials Science, an automatic linked data ontology application. Covers contextual background for materials science, shared ontology infrastructures, and reviews the knowledge extraction and indexing process. HIVE-4-MAT's vocabulary browsing, term search and selection, and knowledge extraction and indexing are reviewed, and plans to integrate named entity recognition. Conclusion highlights next steps with relation extraction to support better ontologies.

Mat Kelly, Jane Greenberg, Christopher B. Rauch et al.

This paper presents a use case exploring the application of the Archival Resource Key (ARK) persistent identifier for promoting and maintaining ontologies. In particular, we look at improving computation with an in-house ontology server in the context of temporally aligned vocabularies. This effort demonstrates the utility of ARKs in preparing historical ontologies for computational archival science.

Jeremy Leipzig, Daniel Nüst, Charles Tapley Hoyt et al.

Reproducible computational research (RCR) is the keystone of the scientific method for in silico analyses, packaging the transformation of raw data to published results. In addition to its role in research integrity, RCR has the capacity to significantly accelerate evaluation and reuse. This potential and wide-support for the FAIR principles have motivated interest in metadata standards supporting RCR. Metadata provides context and provenance to raw data and methods and is essential to both discovery and validation. Despite this shared connection with scientific data, few studies have explicitly described the relationship between metadata and RCR. This article employs a functional content analysis to identify metadata standards that support RCR functions across an analytic stack consisting of input data, tools, notebooks, pipelines, and publications. Our article provides background context, explores gaps, and discovers component trends of embeddedness and methodology weight from which we derive recommendations for future work.