Tag: ScaffoldSplit
All the articles with the tag "ScaffoldSplit".
Physics-Guided Lattice Energy Prediction with Target-Quantile Scaffold Cross-Validation
We benchmark a 2,243-dimensional Pure Physics Neural Network against random and Bemis-Murcko scaffold splits on 23,496 organic compounds, demonstrating a 14.1% R² generalization drop under OOD scaffold shift and establishing scale-invariant nMAE evaluation.