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.