DianShi-RxnDB: A Large-Scale, Fine-Grained Organic Reaction Data Platform Built via a Fully Automated Pipeline for Researchers and AI Agents
Abstract
DianShi-RxnDB is an automated platform that extracts and normalizes millions of structured organic reactions from patents to support AI-driven chemistry research.
High-quality structured organic reaction data are essential for developing artificial intelligence for chemistry (AI4Chem), yet much of this knowledge remains dispersed across patent text, images, and reaction schemes. We present DianShi-RxnDB, a large-scale, fine-grained organic reaction data platform built via a fully automated extraction and normalization pipeline integrating patent text, images, and reaction schemes. Its corpus covers organic synthesis patents from the USPTO and EPO published between 1976 and 2025, yielding approximately 24 million reaction instances, of which approximately 14.8 million (61.7%) pass automated qualification checks. Each instance represents a specific single-step experiment recording participants, roles, quantities, temperatures, reaction times, yields, experimental procedures, and provenance links to source patents. In a manual evaluation of 1,300 sampled qualified instances, the micro-averaged field-level accuracy was 92.95%. A matched comparison with Pistachio further indicated advantages in deduplicated record counts, representation granularity, and field-level exact agreement. The platform provides a Web research workbench for searching, filtering, comparing, and source-verifying records, and a Model Context Protocol (MCP) service offering AI agents composable structured retrieval tools. DianShi-RxnDB is available at https://dianshi.opendatalab.org.cn/ .
Community
High-quality structured organic reaction data are essential for developing artificial intelligence for chemistry (AI4Chem), yet much of this knowledge remains dispersed across patent text, images, and reaction schemes. We present DianShi-RxnDB, a large-scale, fine-grained organic reaction data platform built via a fully automated extraction and normalization pipeline integrating patent text, images, and reaction schemes. Its corpus covers organic synthesis patents from the USPTO and EPO published between 1976 and 2025, yielding approximately 24 million reaction instances, of which approximately 14.8 million (61.7%) pass automated qualification checks. Each instance represents a specific single-step experiment recording participants, roles, quantities, temperatures, reaction times, yields, experimental procedures, and provenance links to source patents. In a manual evaluation of 1,300 sampled qualified instances, the micro-averaged field-level accuracy was 92.95%. A matched comparison with Pistachio further indicated advantages in deduplicated record counts, representation granularity, and field-level exact agreement. The platform provides a Web research workbench for searching, filtering, comparing, and source-verifying records, and a Model Context Protocol (MCP) service offering AI agents composable structured retrieval tools.
This is an automated message from the Librarian Bot. I found the following papers similar to this paper.
The following papers were recommended by the Semantic Scholar API
- MinerU.Chem: A High-Precision System for Optical Chemical Structure and Reaction Recognition (2026)
- AskChem: Claim-Centered Infrastructure for Chemistry Literature Synthesis (2026)
- HERMES: a multi-agent framework for structured knowledge extraction from ultra-long documents in geoscience (2026)
- RxnCLF: Contrastive Transformation-Aware Reaction Foundation Model for Improved Reactivity Prediction (2026)
- Training Chemical Plausibility-Aware Large Language Models for Single-Step Retrosynthesis (2026)
- LitCurate: A Configuration-Driven AI-Assisted Framework for Scientific Database Construction with an Application to Lower-Mantle Equation-of-State Data (2026)
- AI-Assisted Extraction of Follow-up Observations from GCN Circulars in Astro-COLIBRI (2026)
Please give a thumbs up to this comment if you found it helpful!
If you want recommendations for any Paper on Hugging Face checkout this Space
You can directly ask Librarian Bot for paper recommendations by tagging it in a comment: @librarian-bot recommend
Get this paper in your agent:
hf papers read 2609.06703 Don't have the latest CLI?
curl -LsSf https://hf.co/cli/install.sh | bash Models citing this paper 0
No model linking this paper
Datasets citing this paper 0
No dataset linking this paper
Spaces citing this paper 0
No Space linking this paper
Collections including this paper 0
No Collection including this paper