Is there any way to get the predicted value? (predicted value & target value to draw the diagonal chart)

[ccccyf]

Wandb project just record the loss curve, but how to obtain the predicted values? I want to draw a diagonal graph.

[cw-tan]

You can use a test with the TestTimeXYZFileWriter to generate a .xyz file with both reference and predicted value on the test set (you must configure a test set to do this). Then, you can use this script to make a parity plot. The description is outdated, but it works with this setup, just call it as python parity_plot.py path/to/xyz_from_TestTimeXYZFileWriter.

[ccccyf]

Thank you for your help!
I need to write

    - _target_: nequip.train.callbacks.TestTimeXYZFileWriter
      out_file: ${hydra:runtime.output_dir}/test

part in the callbacks part of trainer.