Papers › RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step...
RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions
Xiaorui Wang, Yuquan Li, Jiezhong Qiu, Guangyong Chen, Huanxiang Liu, Benben Liao, Chang-Yu Hsieh, Xiaojun Yaoa
Retrosynthesis prediction is a crucial task for organic synthesis. In this work, we propose a single-step template-free and Transformer-based method dubbed RetroPrime, integrating chemists’ retrosynthetic strategy of (1) decomposing a molecule into synthons then (2) generating reactants by attaching leaving groups. These two stages are accomplished with versatile Transformer models, respectively. RetroPrime achieves the Top-1 accuracy of 64.8% and 51.4%, when the reaction type is known and unknown, respectively, in the USPTO-50 K dataset. And the Top-1 accuracy is close to the state-of-the-art transformer-based method in the large dataset USPTO-full. It is known that outputs of the Transformer-based retrosynthesis model tend to suffer from insufficient diversity and high chemical implausibility. These problems may limit the potential of Transformer-based methods in real practice, yet few works address both issues simultaneously. RetroPrime is designed to tackle these challenges.
Code
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Tasks
Results from the paper archive 2025-07-28
| Task | Dataset | Model | Metric | Value | Rank at snapshot | Leaderboard | Report |
|---|---|---|---|---|---|---|---|
| Single-step retrosynthesis | USPTO-50k | RetroPrime (reaction class unknown) | Top-1 accuracy | 51.4 | #29 of 35 | Archive leaderboard | report |
| Single-step retrosynthesis | USPTO-50k | RetroPrime (reaction class unknown) | Top-10 accuracy | 76.1 | #29 of 35 | Archive leaderboard | report |
| Single-step retrosynthesis | USPTO-50k | RetroPrime (reaction class unknown) | Top-3 accuracy | 70.8 | #29 of 35 | Archive leaderboard | report |
| Single-step retrosynthesis | USPTO-50k | RetroPrime (reaction class unknown) | Top-5 accuracy | 74.0 | #29 of 35 | Archive leaderboard | report |
Ranks are positions in the archive's leaderboards as they stood at the 2025-07-28 snapshot. Results published since then are not among these rows, so a rank here is not a current standing.
Methods
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