Research map / Probabilistic and scientific modeling / Molecules and proteins
Learning Graph Models for Retrosynthesis Prediction
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| add MPN-based edit score updates over bond dependency graph (ablation) | GraphRetro edit prediction · USPTO-50k, class unknown | top-1 accuracy (%): 70.1 -> 70.8 | Helped |
| add MPN-based edit score updates (ablation) | GraphRetro edit prediction · USPTO-50k, class known | top-1 accuracy (%): 84.3 -> 84.6 | No clear effect |
| predict only on existing bonds and atoms instead of all atom pairs (ablation) | GraphRetro edit prediction · USPTO-50k, class known | top-1 accuracy (%): 81.9 -> 84.6 | Helped |
| predict only on existing bonds and atoms instead of all atom pairs (ablation) | GraphRetro edit prediction · USPTO-50k, class unknown | top-1 accuracy (%): 68.6 -> 70.8 | Helped |
| shared MPN for leaving group representations instead of independent embeddings (ablation) | synthon completion · USPTO-50k, class known | top-1 accuracy (%): 77.4 -> 76.9 | No clear effect |
| leaving group vocabulary completion and edit-based semi-template design vs previous semi-template methods | semi-template retrosynthesis · USPTO-50k, class unknown | top-1 accuracy (%): 50.4 -> 53.7 | Helped |
Closest papers by meaning
- Retrosynthesis Prediction with Conditional Graph Logic Network (NeurIPS 2019 · similarity 0.94)
- Advancing Retrosynthesis with Retrieval-Augmented Graph Generation (AAAI 2025 · similarity 0.91)
- GDiffRetro: Retrosynthesis Prediction with Dual Graph Enhanced Molecular Representation and Diffusion Generation (AAAI 2025 · similarity 0.91)
- LLM-Augmented Chemical Synthesis and Design Decision Programs (ICML 2025 · similarity 0.91)
- RetroBridge: Modeling Retrosynthesis with Markov Bridges (ICLR 2024 · similarity 0.90)
- RetroOOD: Understanding Out-of-Distribution Generalization in Retrosynthesis Prediction (AAAI 2024 · similarity 0.89)
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