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juanniwu / t-SMILES

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About Model Evaluation #3

Open huyajing0 opened 2 months ago

huyajing0 commented 2 months ago

Hi, regarding the evaluation process mentioned in the article, I have some doubts. Is it first to use the GPT generation model to generate t-SMILES sequences, and then to reconstruct molecules based on these sequences? Is that correct?Looking forward to your reply.

JennyW5 commented 2 months ago

The reconstruction process is separated as a single process by default. So it is correct to first generate t-SMILES sequences using GPT/LSTM or other generation models. And then perform reconstruction to convert t-SMILES sequences into SMILES. This way, it's easy to use the shared generation model. On the other hand, the decode_single() method could be called directly to easily integrate the reconstruction process with generation models.