OpenJan 26, 2026
Overdue by 1 year(s)
•Due by July 26, 2024
•Last updated 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=11.2make the package not really usable. - The point above is due to
torchmetrics >=0.7.0,<0.11constraint. That constraint needs to be relaxed, which requires to remove the fileipu_metrics.pyand 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-nnandpre-nn-edgesto be part of theMLPEncoderandEncoderManager - Fix the issue with multiple node ordering coming from multiple tasks that require different orders (nodes, edges, etc.)
33% complete
List view
0 issues of 4 selected
- Status: Open.#234 In datamol-io/graphium;
- Status: Open.#428 In datamol-io/graphium;
- Status: Open.#504 In datamol-io/graphium;
- Status: Open.#528 In datamol-io/graphium;