Extended Data Fig. 2: Estimated force accuracy of Frad and Coord in three different sampling settings.
From: Pre-training with fractional denoising to enhance molecular property prediction
Force accuracy is measured by Pearson correlation coefficient ρ between the force estimation and ground truth. The estimation error is denoted as Cerror. We can see that within the range of small estimation errors, the force estimated by Frad(σ > 0) is consistently more accurate than that estimated by Coord(σ = 0).
