ures S5B-F); the initial and final values are listed in Table . We will refer to the optimized radii as HG-optimized from here on. For all atom types except oxygen, the GB cavity radius decreased from its original value, while that of oxygen increased by about 0.13 Å. The final radii for hydrogen and nitrogen are unphysically small, with values of 0.71 Å and 0.53 Å, respectively. As mentioned in the previous section, the observed overestimation in ∆G b is due to the weak screening of Coulomb interactions using OBC2 implicit solvent with the original radii values. To correct this, ForceBalance shrinks the radius of hydrogen and nitrogen to make them more hydrated, effectively increasing the screening of Coulomb interactions, which decreases the magnitude of ∆G b . Note that the results of this optimization are influenced by the value of the hyperparameter σ i in Eq 8, with smaller values leading to smaller changes in the radii from their initial values. The sensitivity of the present results to σ i is considered in Section S4 of the SI.