RetroGEF: Dynamic Graph Edit Flow for Single-Step Retrosynthesis
Retrosynthesis enables the discovery of viable synthetic routes to target molecules. It plays a central role in modern drug discovery and materials design. Retrosynthesis involves molecular graph transformations that can change both connectivity and graph size. These transformations may introduce reactant components absent from the target while revising the product-derived structure. To model these transformations, we propose RetroGEF, a flow-based generative model for single-step retrosynthesis. Starting from the target molecule, it constructs possible reactants by adding atoms and changing bonds in the molecular graph. RetroGEF models molecular transformations and changes in graph size ...
| Authors | Xiaozhuang Song, Xuemin Chen, Xinjian Zhao et al. |
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| Primary category | cs.LG |
| Published | 29 September 2026 |
| Last updated at source | 29 September 2026 |
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