Figure 4
From: Chemical property prediction under experimental biases
MAE comparison results of mu and u0 depending on indicators of the four biased sampling scenarios. The x-axises correspond to (a) number of atoms, (b) proportion of double/triple/aromatic bonds, (c) value of HOMO-LUMO gap (gap), and (d) value of the target (i.e., mu for the top and u0 for the bottom), respectively. The blue, orange and green lines correspond to the Baseline, IPS, and CFR approaches, respectively.
