Research map / Probabilistic and scientific modeling / Molecules and proteins
A Graph to Graphs Framework for Retrosynthesis Prediction
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| Use graph-to-graphs translation instead of SMILES sequence-to-sequence prediction | Retrosynthesis prediction with reaction class known · USPTO-50k test, reaction class known | Top-1 exact match accuracy: 37.4 -> 61.0; up to 63% relative improvement | Helped |
| Use graph-to-graphs translation instead of SMILES sequence-to-sequence prediction | Retrosynthesis prediction with reaction class unknown · USPTO-50k test, reaction class unknown | Top-1 exact match accuracy: 37.9 -> 48.9; up to 29% relative improvement | Helped |
| Use G2Gs instead of GLN | Retrosynthesis prediction · USPTO-50k test, reaction class known | Top-1 exact match accuracy: 64.2 -> 61.0 | Hurt |
| Use G2Gs instead of GLN | Retrosynthesis prediction · USPTO-50k test, reaction class unknown | Top-1 exact match accuracy: 52.5 -> 48.9 | Hurt |
| Provide the reaction class as a prior | G2Gs reaction center identification · USPTO-50k test | Reaction center top-1 accuracy: 75.8 -> 90.2 | Helped |
| Provide the reaction class as a prior | G2Gs variational graph translation · USPTO-50k test, true reaction centers | Top-1 exact match accuracy: 61.1 -> 66.8 | Helped |
Closest papers by meaning
- GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation (AAAI 2025 · similarity 0.93)
- Advancing Retrosynthesis with Retrieval-Augmented Graph Generation (AAAI 2025 · similarity 0.91)
- RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction (AAAI 2024 · similarity 0.88)
- LLM-Augmented Chemical Synthesis and Design Decision Programs (ICML 2025 · similarity 0.88)
- RETRO SYNFLOW: Discrete Flow-Matching for Accurate and Diverse Single-Step Retrosynthesis (NeurIPS 2025 · similarity 0.88)
- RetroBridge: Modeling Retrosynthesis with Markov Bridges (ICLR 2024 · similarity 0.87)
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