REINVENT
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MarcusOlivecrona
Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning
Hello, As mentioned in issue #11, I've trained the model on 1.5M smiles. But as specified in the paper, "The dopamine type 2 receptor DRD2 was chosen as the target,...
hello I run into an issue while trying to train REINVENT model on 1.5M smiles on prior_trainingset as mentioned by you in #11 only 86k smiles are getting processed out...
x = torch.multinomial(prob).view(-1) This function procedure is wrong. How do I fill in this parameter? What parameters should I fill in num_samples? Thanks
from: can't read /var/mail/rdkit from: can't read /var/mail/torch.utils.data from: can't read /var/mail/utils ./data_structs.py: line 13: syntax error near unexpected token `(' ./data_structs.py: line 13: `class Vocabulary(object):' Any advice? Thanks I...
when I used train_agent.py,This will happen： SMILES Parse Error: syntax error for input: '-2)2GOOc' [10:19:53] SMILES Parse Error: syntax error for input: '()GO(O' [10:19:53] SMILES Parse Error: syntax error for...
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Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning