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awslabs / dgl-lifesci

Python package for graph neural networks in chemistry and biology
Apache License 2.0
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Cache mol featurizer at init time #206

Closed chajath closed 1 year ago

chajath commented 1 year ago

On a batch scale, featurizer loading turned out to be a significant bottleneck.

Issue #, if available: https://github.com/awslabs/dgl-lifesci/issues/205

Description of changes: Load and cache mol featurizer at init time so that it can be reused.

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mufeili commented 1 year ago

Thank you for your great contribution. You may also update this file if you want: https://github.com/awslabs/dgl-lifesci/blob/master/CONTRIBUTORS.md

chajath commented 1 year ago

Thanks for the review! I pushed another commit to address them