MoleOOD
Molecular classifier
An implementation of a molecular representation learning method with substructure invariance for out-of-distribution generalization.
Official implementation for the paper "Learning Substructure Invariance for Out-of-Distribution Molecular Representations" (NeurIPS 2022).
61 stars
2 watching
6 forks
Language: Python
last commit: over 3 years agoLinked from 1 awesome list
graph-classificationmolecule-representation-learningout-of-distribution-generalizationpytorch
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