MARS: A Motif-based Autoregressive Model for Retrosynthesis Prediction. (arXiv:2209.13178v1 [cs.LG])

Retrosynthesis is a major task for drug discovery. It is formulated as a
graph-generating problem by many existing approaches. Specifically, these
methods firstly identify the reaction center, and break target molecule
accordingly to generate synthons. Reactants are generated by either adding
atoms sequentially to synthon graphs or directly adding proper leaving groups.
However, both two strategies suffer since adding atoms results in a long
prediction sequence which increases generation difficulty, while adding leaving
groups can only consider the ones in …

arxiv autoregressive model mars prediction