Enhancing chemical reaction search through contrastive representation learning and human-in-the-loop
Abstract In synthesis planning, identifying and optimizing chemical reactions are important for the successful design of synthetic pathways to target substances. Chemical reaction databases assist chemists in gaining insights into this process. Traditionally, searching for relevant records from a re...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-04-01
|
| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-00987-5 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|