where 𝑤 𝑖 's were weights of 0.1 and 1 for opt-geo and torsion-profile targets respectively. These weights for targets were chosen such that the final contributions from each of the different targets stay on the same scale, on the order of 1.0 after weighting, and do not skew the optimization in favor of either of the objective function component. The corresponding loss functions 𝐿 𝑖 for each of the targets were as defined in eq. 2 and 4. 𝑤 𝑟𝑒𝑔 is the regularization penalty weight, whereas Δ𝜃 𝑝 is the deviation from initial parameter values.