Comments (4)
I use the default configuration of the code to run generator training.
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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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@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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@isayevοΌIn 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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Related Issues (20)
- RAM requirements
- Multiple parameters and new checkpoint_biggest HOT 1
- How to randomly generate molecules? HOT 15
- How to generate a specified number of molecules using a trained generation model?
- The number of tokens is inconsistent with the tokens provided in `LogP_optimization_demo.ipynb`, and cannot be learned using migration? HOT 4
- The generation model of transfer learning training can not generate molecules similar to those in training set?
- Garbled characters appear when displaying molecular images
- How to reproduce the results of the paper presentation?
- How to determine the token of a new data set
- it seems a bug in your reinforcement.py line 114
- A little question about the reward function
- IndexError: too many indices for array in ipynb file
- LogP Example: "TypeError: embedding(): argument 'indices' (position 2) must be Tensor, not list" HOT 4
- Weights are not updating HOT 8
- LogP_optimization_demo-RNNPredictor HOT 2
- uploading the JAK2 model
- small correction in installation instructions
- modulenotfound error
- Error, whille runnig the LogP prediction model.
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