/tools/Geo-DEG

Geo-DEG

gmh14/Geo-DEG

26 stars7 forksPythonWebsiteAdded February 4, 2026
summary

Geo-DEG is a tool designed for data-efficient molecular property prediction by utilizing a learnable hierarchical grammar that generates molecules. It employs graph neural networks to predict properties based on the induced geometry of molecular graphs, outperforming various baseline models.

description

[ICML 2023] Hierarchical Grammar-Induced Geometry for Data-Efficient Molecular Property Prediction

topics

efficient-deep-learninggrammar-learninggraph-learninggraph-neural-networksmolecular-property-predictionsymbolic-representation

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