RetroMoE: A Mixture-of-Experts Latent Translation Framework for Single-Step Retrosynthesis

Abstract

Single-step retrosynthesis is a crucial task in organic synthesis, where the objective is to identify the reactants needed to produce a given product. In recent years, a variety of machine learning methods have been developed to tackle retrosynthesis prediction. In our study, we introduce RetroMoE, a novel generative model designed for the single-step retrosynthesis task. We start with a non-symmetric variational autoencoder (VAE) that incorporates a graph encoder to map molecular graphs into a latent space, followed by a transformer decoder for precise prediction of molecular SMILES strings. Additionally, we implement a simple yet effective mixture-of-experts (MoE) network to translate the product latent embedding into the reactant latent embedding. To our knowledge, this is the first approach that frames single-step retrosynthesis as a latent translation problem. Extensive experiments on the USPTO-50K and USPTO-MIT datasets demonstrate the superiority of our method, which not only surpasses most semi-template-based and template-free methods but also delivers competitive results against template-based methods. Notably, under the class-known setting on the USPTO-50K, our method achieves top-1 exact match accuracy comparable to the state-of-the-art template method, RetroKNN.