Graphium 3.0
Past due by 3 months
0% complete
We want to push changes to build Graphium 3.0, which will enable faster and more memory-efficient training and inference while also removing some of the codebase's "uglier" parts and version constraints.
- Current constraints about
cuda-version=11.2
make the package not really usable. - The point above is due to
torchmetrics >=0.7.0,<0.11
constraint. That co…
We want to push changes to build Graphium 3.0, which will enable faster and more memory-efficient training and inference while also removing some of the codebase's "uglier" parts and version constraints.
- Current constraints about
cuda-version=11.2
make the package not really usable. - The point above is due to
torchmetrics >=0.7.0,<0.11
constraint. That constraint needs to be relaxed, which requires to remove the fileipu_metrics.py
and to change from functional metrics to class metrics. - Moving to a C++ molecular featurization for super-fast at-dataloading featurization of molecules. The caching will be optimized and only contain the labels.
- Support for multi-gpu, and making sure the metrics and loss sync correctly across devices.
- Standardizing
pre-nn
andpre-nn-edges
to be part of theMLPEncoder
andEncoderManager
- Fix the issue with multiple node ordering coming from multiple tasks that require different orders (nodes, edges, etc.)