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Microsoft Research· Felix Pultar, John Gardner, Guoqing Liu, Marwin Segler·· 27 days agoAI score48

Improving synthesis prediction of small molecules at scale with RetroChimera

Improving synthesis prediction of small molecules at scale with RetroChimera

AI introduction

Microsoft Research's retrosynthesis model RetroChimera was published in the journal Nature, with its implementation and weights open-sourced. The model combines two sub-models—the Transformer-based R-SMILES 2 and the GNN-based NeuralLoc—and fuses their predictions with a learned reranking strategy, covering both common and rare reaction types.

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Source: Microsoft Research · microsoft.com

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