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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., Comment: Accepted by the 17th International Conference on Metadata and Semantics Research

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., Comment: In 17th International Conference on Metadata and Semantics Research, October 2023

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., Comment: Accepted by the International Workshop on Knowledge Graphs and Open Knowledge Network (OKN'22) Co-located with the 28th ACM SIGKDD Conference