Retrosynthesis processing method and apparatus, electronic device, and computer-readable storage medium

A computer device, comprising:

• one or more processors;
• and
• memory storing one or more programs, that, when executed by the one or more processors, cause the one or more processors to perform operations comprising:
• determining molecular representation information of a target molecule;
• and
• inputting the molecular representation information into a target neural network;
• and
• performing, via the target neural network, retrosynthesis processing on the target molecule based on the molecular representation information of the target molecule, to obtain a respective retrosynthesis reaction of the target molecule for each step of the retrosynthesis processing,
• wherein the target neural network is obtained by training a predetermined neural network according to a sample cost dictionary that is generated by concurrently performing retrosynthesis reaction training on each of a plurality of sample molecules, and the respective retrosynthesis reaction is performed according to a preset retrosynthesis reaction architecture.

A non-transitory computer readable storage medium storing instructions that, when executed by one or more processors of a computer device, cause the one or more processors to perform operations comprising:

• determining molecular representation information of a target molecule;
• and
• inputting the molecular representation information into a target neural network;
• and
• performing, via the target neural network, retrosynthesis processing on the target molecule based on the molecular representation information of the target molecule, to obtain a respective retrosynthesis reaction of the target molecule for each step of the retrosynthesis processing,
• wherein the target neural network is obtained by training a predetermined neural network according to a sample cost dictionary that is generated by concurrently performing retrosynthesis reaction training on each of a plurality of sample molecules, and the respective retrosynthesis reaction is performed according to a preset retrosynthesis reaction architecture.