Performance of TNet-BP and PATH+ on the PDBBind v2020 refined set shows that PATH+ achieves similar performance with TNet-BP while having three orders fewer features.

For each of the algorithms we have implemented, mean standard deviation is reported for root mean squared error (RMSE) and between predicted and experimental over 100 random restarts. The RMSE is comparable in magnitude to a hydrogen bond with the atoms N–H O, which has a molar energy of about 1.9 kcal/mol [76]. We believe that the modest for PATH+ is due to the fact that the small number of trees means that PATH+ predicts a relatively small number of discrete values, which hurts the metric of PATH+ because tracks small differences in predictions.