Extended Data Fig. 3: Performance of Coord and Frad with different perturbation scales.
From: Pre-training with fractional denoising to enhance molecular property prediction
The performance (MAE) is averaged across seven energy prediction tasks in QM9. The perturbation scale refers to the mean absolute coordinate changes resulting from noise application and is determined by the noise scale. For Frad, the hyperparameter is fixed at Ï„ = 0.04. We can see that Frad can effectively sample farther from the equilibrium, without a notable performance drop.
