DianShi-RxnDB:面向研究者与 AI 智能体的大规模细粒度有机反应数据平台

HuggingFace Daily Papers(社区热门论文)·2026-09-06 08:00·4天前
AI 导读

DianShi-RxnDB 是一个通过全自动抽取与归一化流水线构建的大规模细粒度有机反应数据平台,覆盖 USPTO 和 EPO 1976 至 2025 年的有机合成专利,产出约 2400 万条反应实例,其中约 1480 万条(61.7%)通过自动质检。

HuggingFace Daily Papers(社区热门论文)
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DianShi-RxnDB:面向研究者与 AI 智能体的大规模细粒度有机反应数据平台

2026-09-06 08:00· 4天前
AI 导读

DianShi-RxnDB 是一个通过全自动抽取与归一化流水线构建的大规模细粒度有机反应数据平台,覆盖 USPTO 和 EPO 1976 至 2025 年的有机合成专利,产出约 2400 万条反应实例,其中约 1480 万条(61.7%)通过自动质检。

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/ .

来源:HuggingFace Daily Papers(社区热门论文)· arxiv.org