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Errors in property iteration #12
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Hi, sorry for the ambiguity in the instructions. The distribution learning shares the same procedure as in property prediction. The dataset and the vocab entry you are using is correct. I noticed that the error occurred because of the missing argument "props", so I've added a default value for the argument. Now it should be fine to first train the model and then validate it on the guacamol distribution learning benchmark. |
Thanks for your help! I have a further question. Are all parameters required when run the train.py or only parameters with require mark are required |
I've just updated the default parameters. Now it should be fine to only specify the arguments with require mark. |
May I ask the version of pytorch-lightning you are using? The API of pytorch-lightning is changing. In version 1.5.7 which is specified in the requirements.txt, the trainer has an argument named "gpus" (see here). However, in latest versions, the argument has been changed to "accelerator" and "devices" (see here). Therefore I suspect the problem you encountered when setting "--gpus 0" is because of the incompatible version of pytorch-lightning. |
Thank you! The information you provided was really helpful. Can you please facilitate the training setup data for the QM9 dataset. Because I see that the README document only provides training data for the ZINC dataset. And I couldn't find the ckpt document mentioned in your documentation. |
Training data for QM9 is here, and checkpoints are provided here. "ckpts/{dataset}/{dataset}_guaca_dist/epoch{n}.ckpt" is used for guacamol distribution learning benchmark, where dataset can be qm9 or zinc250k. Similarly, the checkpoint in "{dataset}_guaca_goal" is used for guacamol goal-directed benchmark. |
Thank you for your response! But what I would prefer to know, if possible, is the individual parameters of the QM9 training. For example learning rate, epoch value etc. thanks! |
I just looked into the checkpoint directory and found what appeared to be the parameter settings as follows: python train.py |
Dear author,
Hi. When running train.py for qm9 dataset, I met the following errors.
I run the command as shown below。
I'm not sure if my input is legit because I'm not sure if the file selected for my vocab entry is correct. At your convenience can you add instructions for the folders qm9_guaca_dist and qm9_guaca_dist. This would help us to try to reproduce the results you have achieved on the qm9 dataset. Thanks! A screenshot is attached below.
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