SynKB: Semantic Search for Synthetic Procedures
This provides chemists with a free, flexible tool for searching synthetic procedures, addressing the cost and accessibility issues of proprietary databases.
The authors tackled the problem of retrieving structured chemical synthesis protocols by developing SynKB, an open-source knowledge base automatically extracted from 6 million patent procedures, which achieves higher recall than proprietary databases like Reaxsys while maintaining high precision.
In this paper we present SynKB, an open-source, automatically extracted knowledge base of chemical synthesis protocols. Similar to proprietary chemistry databases such as Reaxsys, SynKB allows chemists to retrieve structured knowledge about synthetic procedures. By taking advantage of recent advances in natural language processing for procedural texts, SynKB supports more flexible queries about reaction conditions, and thus has the potential to help chemists search the literature for conditions used in relevant reactions as they design new synthetic routes. Using customized Transformer models to automatically extract information from 6 million synthesis procedures described in U.S. and EU patents, we show that for many queries, SynKB has higher recall than Reaxsys, while maintaining high precision. We plan to make SynKB available as an open-source tool; in contrast, proprietary chemistry databases require costly subscriptions.