ScheMatiQ: From Research Question to Structured Data through Interactive Schema Discovery

Real-world data spans tables, documents, and semi-structured files with implicit semantics. Querying this data requires integrating evidence across inconsistent schemas and formats, yet existing approaches either demand costly manual engineering or bypass structure entirely. We present a system that automatically discovers an executable schema from raw multi-source data and uses it as a shared contract for knowledge graph construction and query-time retrieval. A closed-world field catalog constrains LLM-based schema discovery to attested fields; deterministic structural analysis infers identity keys, foreign keys, and source hierarchy; and the resulting schema drives extraction, deduplication, and cross-source linking into a provenance-aware knowledge graph. At query time the schema -- optionally extended via a monotonic protocol -- conditions a multi-tool agent routing retrieval across structured lookup, graph traversal, and vector search, returning grounded answers with traceable citations. In controlled zero-shot comparisons using the same LLM, data, and evaluation harness, the system improves over retrieval-only and decomposition-based baselines across four QA benchmarks, with ablations showing that schema-conditioned routing, structural intelligence, and schema-guided construction each contribute to the gains.

Scientific processes are often described in heterogeneous article discourse, with details needed for comparison, reproducibility, reuse, and automation dispersed across prose, tables, figures, protocols, and supplementary files. We present the first release of SciSchema.org, a multidisciplinary collection of 16 expert-annotated schemas spanning Biology & Biotechnology, Materials & Chemistry, Imaging & Measurement, Physics, and Psychology. Each schema defines reusable fields for describing process instances, including inputs, outputs, materials, instruments or software, parameters, conditions, procedural steps, measurements, and provenance-related information. The schemas were created through a human-in-the-loop schema-mining workflow in which large language models generated candidate structures from process specifications, scientific articles, and expert feedback, followed by domain-expert construction of final master schemas. The dataset contains final schemas in JSON Schema and SHACL formats, intermediate model-generated schemas, expert-feedback records, source-paper metadata, community-development materials, and analysis scripts. Technical validation assessed schema structure, development provenance, expert review, and syntactic conformance. The collection supports structured annotation, metadata enrichment, scientific knowledge graphs, information extraction, semantic publishing, and cross-study comparison.

Researchers need to answer ad-hoc questions about the contents of domain-specific archives but often lack the expertise to write structured queries on the metadata. We show that when domain vocabulary and semantics are captured in a well-designed Web Ontology Language (OWL) ontology, Large Language Models (LLMs) can generate accurate structured queries zero-shot, without task-specific fine-tuning, retrieval augmentation, or multi-agent orchestration. We present the Natural Language Knowledge Graph Query (NLKGQ) system, a framework and development process that enables natural language access to metadata in such archives. The framework includes a web interface that helps researchers pose natural language questions, which a domain-agnostic harness translates to SPARQL via an LLM and executes against a knowledge graph. The development process begins with capturing domain vocabulary and semantics in a formal OWL ontology. Domain-specific code then extracts metadata from archive sources and imports it into a knowledge graph defined by the ontology. Both are designed for reuse across domains. We demonstrate the system on metadata derived from a large-scale neuroimaging research archive, evaluating multiple LLMs and ontology representations. The best configurations achieve 100% accuracy on a 21-question competency and regression test set developed with domain experts. An ablation study across eight ontology representations reveals that readable entity names and semantic annotations are the dominant factors in accuracy, more significant than model choice or prompt engineering. We also compare SPARQL to an auto-generated SQL database as query backends, showing that OWL's structural features provide a substantial advantage over SQL DDL for LLM-driven query generation. Our demonstration domain requires local LLMs on modest institutional hardware to address privacy concerns for human subject data.