Improving synthesis prediction of small molecules at scale with RetroChimera

At a glance We report on the recent publication of our retrosynthesis model RetroChimera in the journal Nature (opens in new tab). The paper describes the model’s architecture as well as extensive validation studies, including the model’s ability to recall rare reaction types, and successful zero-shot transfer and fine-tuning on proprietary datasets. We open-source RetroChimera’s implementation and weights in the hope that it will enable researchers to accelerate development of new medicinally r...