Extended Data Fig. 2: Performance of GVP property predictors without and with DFT relaxation.
From: PropMolFlow: property-guided molecule generation with geometry-complete flow matching
a, Comparison between Target, DFT and GVP shows the reliability of GVP to evaluate the MAE metrics commonly used for property-guided generation. Comparison between GVP and GVP-R, and between DFT and DFT-R shows the structural dependence of GVP-predicted and DFT-predicted properties, respectively. Comparison between GVP and DFT with and without relaxation shows the reliability of GVP in capturing the ground-truth DFT values over raw and relaxed structures. ‘Target’, ‘DFT’ and ‘GVP’ are respective input, DFT-calculated and GVP-predicted property values on raw molecules. ‘DFT-R’ and ‘GVP-R’ refer to values evaluated on DFT-relaxed molecules. The ‘d’ indicates the MAE distances between two property value vectors. b, Pairwise comparison between Target, DFT and GVP on raw molecules. c, GVP versus DFT for both raw and DFT-relaxed molecules. d, Root mean squared distances (RMSDs) and normalized property sensitivity due to DFT relaxation. Molecules with the highest RMSDs for each property and their DFT and GVP values are shown. In molecule representation, gray, red, blue, and white colors indicate C, O, N, and H, respectively. Property values for α, Δϵ, and Cv are in units of Bohr3, eV, and cal/(mol ⋅ K), respectively.
