Scattering-based molecular features plus graph neural networks reach AUC 0.9812 for Ames mutagenicity on a 6,277-compound benchmark in the authors' split.
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GeoScatt-GNN: A Geometric Scattering Transform-Based Graph Neural Network Model for Ames Mutagenicity Prediction
Scattering-based molecular features plus graph neural networks reach AUC 0.9812 for Ames mutagenicity on a 6,277-compound benchmark in the authors' split.