DomInvivo
DomInvivo
### 🐛 Describe the bug Why does PyG enforces `edge_index` to be of type long? Certain graphs can work properly with `int16` such as molecules, which will rarely surpass the...
Please add the time it takes for each model to generate a new molecule. It would be very useful.
Why constraint the pearson correlation to a single dimension? With a 2D tensor, the pearson correlation can be computed simultaneously for every column. Simply need to replace the `.sum()` and...
## 🚀 Feature We can provide a weight Tensor to the regression coefficients, such as pearson, spearman, and r2_score ### Motivation It should be relatively simple to add weights to...
Implented in C++ for featurization and preprocessing optimizations, along with a few other optimizations, significantly reducing memory usage, disk usage, and processing time for large datasets. ## Changelogs - _enumerate...
## Changelogs - Relaxing the constraints on Torchmetrics version - Changing the code to use the `update` and `compute` to avoid memory issues with large validation set --- _Checklist:_ -...
A new `ordered=True` option has been introduced to deal with an rdkit issue where the smiles where not re-ordered correctly. 1. Document in Datamol that `ordered=True` is also useful when...
My understanding is that assert statements can be removed at compile time (to improve performance, which seems specifically relevant to Graphium), so any error that a downstream user can make...
Replace the `pre-nn` and `pre-nn-edges` by the `MLPEncoder`. Also allow `pre-nn-graph` and `pre-nn-atten` (I think this would come naturally). In `MLPEncoder`, replace the use of the `MLP` class by the...
We should try to remove that after. I think it's because of `torchmetrics` _Originally posted by @DomInvivo in https://github.com/datamol-io/graphium/pull/510#discussion_r1567440176_