RCsearcher: Reaction Center Identification in Retrosynthesis via Deep Q-LearningThe reaction center consists of atoms in the product whose local properties
are not identical to the corresponding atoms in the reactants. Prior studies on
reaction center identification are mainly on semi-templated retrosynthesis
methods. Moreover, they are limited to single reaction center identification.
However, many reaction centers are comprised of multiple bonds or atoms in
reality. We refer to it as the multiple reaction center. This paper presents
RCsearcher, a unified framework for single and multiple reaction center
identification that combines the advantages of the graph neural network and
deep reinforcement learning. The critical insight in this framework is that the
single or multiple reaction center must be a node-induced subgraph of the
molecular product graph. At each step, it considers choosing one node in the
molecular product graph and adding it to the explored node-induced subgraph as
an action. Comprehensive experiments demonstrate that RCsearcher consistently
outperforms other baselines and can extrapolate the reaction center patterns
that have not appeared in the training set. Ablation experiments verify the
effectiveness of individual components, including the beam search and one-hop
constraint of action space.
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