chainer-chemistry

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update fix base chainer version to be 7.0.0

5

corochann

Can chainer_chemistry do early stopping? I want to stop training and save the model when the loss is the lowest, how to implement it?

rookiecoder-chen

about transfer learning

4

Is it right for me to do this? The code works, but I don't know if this is the right process... # Set up the regressor. device = chainer.get_device(args.device) model_path...

rookiecoder-chen

I try to use megnet algorithm for QSAR task, use 5000 data for training, 800 data for prediction, but only output 600 results, and my true label has also been...

rookiecoder-chen

Minor revision about example scripts

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I noticed in example code, some argument are inconsistent in the commented parts, such as lines in `examples/molnet/train_molnet.py`: https://github.com/chainer/chainer-chemistry/blob/56e83dedb5de9dc9eb08ebf292be9ba76a4883ba/examples/molnet/train_molnet.py#L267-L274 `args.gpu` and `concat_mols` are not consistent with other codes and will...

Minys233

Random seed is useless in get_molnet_dataset function

1

In this function, although there is a `seed=777` argument in the signature like this. https://github.com/chainer/chainer-chemistry/blob/56e83dedb5de9dc9eb08ebf292be9ba76a4883ba/chainer_chemistry/datasets/molnet/molnet.py#L24-L28 But it's never passed to any splitter, in the same function, the splitter is called...

Minys233

A little question

6

Hello, I trained my own CSV dataset by using chainer-chemistry, but I only got MAE when I used the model for prediction. How can I get the prediction value of...

rookiecoder-chen

Do you also stop developing chainer chemistry?

4

Did you also stop developing chainer-chemistry as chainer? Do you have the recommended library with pytorch? I knew deepchem and found openchem, pytorch-chemistry. Will you develop a similar library with...

hori1537

Can chainer chemistry do molecular generation or design tasks?

1

Can chainer chemistry do molecular generation or design tasks?

rookiecoder-chen

[wip] Inputsize invariant dev2

1

corochann