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Graphium: Scaling molecular GNNs to infinity.
So that users/developers can add it to their own layers/models
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...
## Changelogs - _enumerate the changes of that PR._ --- _Checklist:_ - [ ] _Was this PR discussed in an issue? It is recommended to first discuss a new feature...
**Problem:** Currently links to download the mixes and splits are hidden in the configuration files, e.g.: https://github.com/datamol-io/graphium/blob/41a1172a16d2da1138c87d4e472d36ba5f8d2e8b/expts/neurips2023_configs/base_config/large.yaml#L71 tdcommons.ai introduces more datasets for single prediction tasks, useful for the evaluation of...
## 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 -...
TL;DR: With the correct hyperparameters, a single-task model shows the same quality as the multi-task model, contradicting [Graphium doc claims](https://graphium-docs.datamol.io/stable/baseline.html). It doesn't seem like multi-tasking helps. Hi there! One of...
### Error Description Branch: `Torchmetrics` While training LargeMix, run fails early on (during sanity) in `metrics.py` when it calls the reset function (line 407) with the error `AttributeError: 'Tensor' object...
## Changelogs - Reorder atoms in node-level and nodepair-level label data, when the same molecule appears in multiple tasks with different atom orders, to be consistent with the first task's...
Hey Graphium community, I'm training a bunch of models with different featurizers and I came into understanding that there seems to be no support of global molecular features (properties) within...
