Building and Auditing Chemical Datasets with LLMs: A General LLM-as-a-Judge Framework Applied to Homogeneous Catalytic PET Depolymerisation

원문 초록

Large language models can rapidly extract structured multivariate experimental data from the chemistry literature, yet verifying thousands of generated records without ground truth remains difficult. We present a general, citation-grounded extraction and verification methodology centered on an independent "LLM-as-a-judge", applied to the literature on homogeneous catalytic poly(ethylene terephthalate) (PET) depolymerisation. In this pipeline, an extractor LLM generates schema-enforced records from research papers with citations to document chunks tagged with universally unique identifiers (UUIDs); an independent LLM judge then reads the full paper alongside each record, flags unsupported fields, and proposes cited corrections. Prompt ablations show that requiring chunk-level citations not only provides provenance down to specific paragraphs and tables but also improves extraction accuracy. Before deploying the judge at scale, we benchmarked it against manual evaluation on extractions from a hand-curated reference set of 295 ionic-liquid-catalysed PET glycolysis experiments. The judge agreed with human evaluation on 85.7% of reviewed records and was significantly more effective than a heuristic string-matching baseline at catching errors across related experiments. Deployed across 3,942 extracted records from 561 papers, the framework accepted 67.5% of them as written. Its proposed corrections concentrated on quantitative fields, where the extractor often conflated related experiments. We release the extracted dataset with the complete LLM judge audit logs, as well as the Chemistry Data Extractor Toolkit, an open-source application implementing this end-to-end pipeline in a code-free, browser-based environment for document parsing, customizable schema and prompt design, model-agnostic extraction and auditing, interactive provenance-highlighted review, and reproducible dataset bundling.