| CPC G16C 60/00 (2019.02) [G16C 20/10 (2019.02); G16C 20/20 (2019.02); G16C 20/70 (2019.02)] | 14 Claims |
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1. A method of generating a second chemical structure using a chemical structure generation model, the method comprising:
receiving a first descriptor of a first chemical structure;
encoding the first descriptor into a latent variable using an encoder of the chemical structure generation model;
generating a second descriptor by decoding the latent variable using a decoder of the chemical structure generation model;
generating the second chemical structure corresponding to the second descriptor;
determining whether the second chemical structure corresponds to a valid chemical structure; and
based on determining that the second chemical structure corresponds to a valid chemical structure, updating the chemical structure generation model based on the second descriptor,
wherein updating the chemical structure generation model based on the second descriptor comprises:
inputting the second descriptor into a validity evaluation model, wherein the validity evaluation model is configured to:
output a first value as a reward based on the second descriptor representing a valid chemical structure, and
output a second value as the reward based on the second descriptor representing an invalid chemical structure; and
updating a weight of the chemical structure generation model based on the reward for the second descriptor having the first value.
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