Evaluating Chemistry-Guided Filtering Heuristics Using LLM-Extracted Reaction SMILES

Chaewon Lee, Shuan Chen, Yousung Jung

Submission Type: I want my submission to be considered for both oral and poster presentation.

Keywords: LLM, organic chemistry, reaction template extraction

TL;DR: Fine-tuned GPT improved USPTO reaction extraction (62.9%→92.0%). Rare-template heuristic showed lowest FNR (8%), best identifying true data quality issues over extraction errors.

Confirmation Of Submission Requirements: I submit an abstract. It uses the template provided on the submission page and is no longer than 2 pages.

Submission Number: 353