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All You Need Is Synthetic Task Augmentation

  • Injecting rule-based models like Random Forests into differentiable neural network frameworks is a challenge in machine learning.
  • A novel strategy is proposed to jointly train a Graph Transformer neural network on both experimental and synthetic molecular property targets.
  • The synthetic tasks, derived from XGBoost models trained on Osmordred molecular descriptors, improve performance significantly in molecular property prediction tasks.
  • The results indicate that synthetic task augmentation enhances neural model performance without requiring feature injection or pretraining.

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