Fig. 4. Calculated versus DFT reference values (ωB97X-D/def2-SVP). Mean absolute errors (MAEs) computed for Δ-learning models and for the GFN2-xTB baseline in ∼88 k test-set molecules (∼263 k conformers). Δ-learning predictions obtained using the models trained on the 1.6 M conformer training set, and in the multi-task setting for all intensive endpoints. Wiberg bond order results only for bonds where GFN2-xTB values were available. Colorbars scaled individually for each property.
