Algorithms
Browse retrosynthesis algorithms and their model versions
| Name | Description | Versions |
|---|---|---|
| Version | Instance Name | Description | Prediction Runs | Date Added |
|---|---|---|---|---|
| Version | Instance Name | Description | Prediction Runs | Date Added |
|---|---|---|---|---|
An approach reformulating multistep retrosynthetic planning as a sequence translation task, bypassing explicit iterative search. Developed at Yale.
Current state-of-the-art achieved by any version of this algorithm.
95% CI: [26.9%, 41.3%]
Top-1 Accuracy achieved by DMS Explorer XL (v1.1.3)
95% CI: [50.0%, 65.0%]
Top-10 Accuracy achieved by DMS Explorer XL (v1.1.3)
95% CI: [27.4%, 35.6%]
Top-1 Accuracy achieved by DMS Explorer XL (v1.1.3)
95% CI: [51.0%, 59.8%]
Top-10 Accuracy achieved by DMS Explorer XL (v1.1.3)
| version | slug | description | prediction runs | date added |
|---|---|---|---|---|
v1.1.3 | explorer-xl-v1-1-3 | — | 8 runs | 2 days ago |
if you use this model in your work, cite it as
@article{directmultistep,
author = {Shee, Yu and Morgunov, Anton and Li, Haote and Batista, Victor S.},
title = {DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis},
journal = {Journal of Chemical Information and Modeling},
volume = {65},
number = {8},
pages = {3903-3914},
year = {2025},
doi = {10.1021/acs.jcim.4c01982},
note ={PMID: 40197023},
URL = {https://doi.org/10.1021/acs.jcim.4c01982},
eprint = {https://doi.org/10.1021/acs.jcim.4c01982}
}