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Comments (4)

owenustc avatar owenustc commented on August 10, 2024

I use the default configuration of the code to run generator training.

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owenustc avatar owenustc commented on August 10, 2024

My generator got a high drug-like region, about 0.99, but very lower valid SIMILES, only 0.27. I just to re-execute your generator re-training code. Could you help me?

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isayev avatar isayev commented on August 10, 2024

@owenustc just filter out invalid SMILES if you need more samples.

Also, training RL models require some experience and practice; look up for the learning rates and gradients. Better take RL class if you are not sure what to change.

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owenustc avatar owenustc commented on August 10, 2024

@isayev,In your opinion, do you think the generator with lower valid SIMILES is right? I take the RL class of your code to do RL training for generator. And do you meet this situation that the generator valid SMILES lower than 0.3 after RL trainning? Because I use your checkpoint of generator to do RL training and the valid SIMILES is more than 0.7, I guess the checkpoint training of your generator model could have some tricks.

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