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.

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 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.

The purpose of this survey is to explore the core techniques and categorizations of methods for aligning low-dimensional embedding spaces. Projecting sparse, high-dimensional data sets into compact, lower-dimensional spaces allows not only for a significant reduction in storage space, but also builds dense representations with many applications. These embedding spaces have become a staple in representation learning ever since their heralded application to natural language in a technique called word2vec, and have replaced traditional machine learning features as easy-to-build, high-quality representations of the source objects. There has been a wealth of study around techniques for embedding objects, such as images, natural language and knowledge graphs, and many research agendas focused on mapping one embedding space to another, either for the purpose of aligning and unifying to a common space, applications to joint downstream tasks or ease of transfer learning. In order to fully leverage these dense representations and translate them across domains and problem spaces, techniques for establishing alignments between them must be developed and understood.