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futianfan / reinforced-genetic-algorithm

Structure-based Drug Design; Reinforcement Learning and Genetic Algorithm
https://proceedings.neurips.cc/paper_files/paper/2022/file/4fe1859112230a032c7143a9adc3be78-Paper-Conference.pdf
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how can i train the model? #7

Open mapengsen opened 12 months ago

mapengsen commented 12 months ago

In RGA.py , i saw you use the pretrain-model, i want to ask how can i retrain the model? can you provided a script to me , so i can train this model. thank you very much!

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futianfan commented 11 months ago

The neural architecture of pretrain NN is the same as the class ENN in model.py. we do not provide the database because it is too large for github repo. please let me know if you have more questions.