A processing method and device for generating a model of a polycyclic conjugated system molecule

Abstract

The embodiment of the present invention relates to a processing method and device for a polycyclic conjugated system molecule generation model, the method comprising: constructing a processing model for generating / optimizing polycyclic conjugated system molecules, recorded as a first molecule processing model; training the model based on a polycyclic conjugated system molecule library; receiving task data input by a user after the training is completed; and identifying the task type; if it is a de novo generation task, then performing molecule generation processing based on the processing model according to the task data for multiple consecutive times to obtain multiple groups of generated molecular conformations + molecular confidences, and outputting the generated molecular conformations with the highest confidence; if it is a molecular optimization task, then performing molecular optimization processing based on the processing model according to the task data for multiple consecutive times to obtain multiple groups of optimized molecular conformations + molecular confidences, and outputting the optimized molecular conformations with the highest confidence. The present invention can improve design efficiency and improve the structural diversity of molecular conformations.

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