Fig. 2: Uncertainty quantification methods and their performance on the OMat24 dataset.
From: Heterogeneous ensemble enables a universal uncertainty metric for atomistic foundation models
a Shows names of the 18 uMLIP models used, sorted by force RMSE (low to high); more accurate models are prioritized in uncertainty estimation. b Shows performance of three uncertainty metrics evaluated by Spearman’s ρ as the number of uMLIPs varies; the selected model is marked with a red circle (as Eq. (1), referred as U), and corresponding uMLIPs are highlighted in a. c is parity plot of force error vs. U; color indicates point density, showing strong alignment along y = x. d Shows force error vs. Orb-confidence (see7). (e, f) show force (e) and energy (f) RMSE after removing high-uncertainty configurations, as identified by U or Orb-confidence. The x-axis shows the remaining data coverage. Results are shown for both the 〈uMLIP〉 average and the efficient eqV2-31M-omat model. U leads to faster error reduction and outperforms Orb-confidence.
