Test loss

[raimis]

Which function is supposed to compute the test loss? Can we clean it up?

https://github.com/torchmd/torchmd-net/blob/2f6e19091ce161edb86568fe9a2af291a69b38d3/torchmdnet/module.py#L61-L69

Ping: @PhilippThoelke @stefdoerr

[giadefa]

Because of the way lighting works we could only do it this way

On Mon, Aug 29, 2022 at 10:27 AM Raimondas Galvelis < @.***> wrote:

Which function is supposed to compute the test loss? Can we clean it up?

https://github.com/torchmd/torchmd-net/blob/2f6e19091ce161edb86568fe9a2af291a69b38d3/torchmdnet/module.py#L61-L69

Ping: @PhilippThoelke https://github.com/PhilippThoelke @stefdoerr https://github.com/stefdoerr

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[PhilippThoelke]

Loss is computed in step, no matter if during train, val or test. The function validation_step is called by pytorch-lightning to evaluate the model on all validation dataloaders. test_step is only called at the end of training or via trainer.test(...). Since we want to compute test loss during training, one of the validation dataloaders contains the test set.