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Abstract

An autoencoding device for a synthesizable molecule generative model may include a memory configured to store chemical reaction data, chemical reaction learning information, and molecular structure information; and a processor configured to learn a neural network for a molecular generative model based on the chemical reaction data, the chemical reaction learning information, and the molecular structural information. The molecular generative model may include: a reaction sequence encoder configured to generate a latent space based on the chemical reaction learning information; a seed molecule encoder configured to generate an embedding space based on seed structural information for a seed molecule that is a final product of chemical reaction; and a decoder configured to output a reconstruction reaction sequence by decoding a reaction molecule predictive neural network and a reaction template prediction model generated from the latent space and the embedding space.

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First Claim