“…To further investigate the effects of changing learning protocol to KA-GPR on the accuracy and transferability of large closed-shell organic benchmark systems, including QM9, QM7b-T, and GDB-13-T, tested in the previous studies. 20,21,29,31,41 In this work, we compare the results of three MO-based or AO-based ML approaches using Delta−learning ideas, MOB-ML, 14,20,21,29,31,41,42 OrbNet-Equi (∆-learning) 34 and QML (MO, ∆-learning), 32 for these benchmark datasets. We note that QML (MO, ∆-learning) also adapts the kernel addition technique in the kernel ridge regression to construct its models.…”