Table 4 Summary of predicted interaction parameters from machine-learned coarse-grained (MLCG) model of PTMO.
| Â | Functional form | CG parameters | Present work (MLCG) | Literature (IBI) |
|---|---|---|---|---|
Bonded (bottom-up) | \({U}_{{\rm {stretch}}}(r)={k}_{l}\cdot {(l-{l}_{0})}^{2}\) | l0 (Ã…) | 5.07 | 4.98 |
|  |  | kl (kcal/mol Å2) | 35.95 | 3.03 |
|  | \({U}_{{\rm {bend}}}(\theta )={k}_{\theta }\cdot {(\theta -{\theta }_{0})}^{2}\) | θ0 (deg) | 146.11 | 169.5 |
|  |  | kθ (kcal/mol rad2) | 1.21 | 0.64 |
Nonbonded (top-down) | \({U}_{{\rm {nonb}}}({r}_{ij})=4{\epsilon }_{ij}\left[{\left(\frac{{\sigma }_{ij}}{{r}_{ij}}\right)}^{12}-{\left(\frac{{\sigma }_{ij}}{{r}_{ij}}\right)}^{6}\right]\) | σ | 4.82 | −  |
|  |  | ϵ | 0.73 | −  |
