DomInvivo

## Changelogs - [x] Find the canonical ordering of every molecule - [x] Find a mapping between the order of the featurized molecule, and the molecule associated to the labels...

Update `MetricWrapper` to work with the update/compute from torchmetrics

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Currently, we cannot compute train metrics because it requires to save all the preds and targets over the epoch. The problem also affects the val and test sets, but since...

Graphium 3.0

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## Changelogs Moving to Graphium 3.0! This will be a large PR that basically regroups many other PRs there. So for specific changes, please consult the original PRs. - See...

## Changelogs - [x] Relaxing the constraints on Torchmetrics version - [x] Changing the code to use the `update` and `compute` to avoid memory issues with large validation set -...

## Changelogs - Changing the `env.yml` file to contain all the gcc requirements - Updating the install instructions --- _Issues to resolve:_ - [ ] Currently only supports linux x64...