Before revision:   . Perturbations are trained on a suitable set of systems for which the native structure is known . A convolutional window is used to include neighboring reactivities in the SHAPE nodes of the network, and regularization terms limit overfitting improving transferability.
After revision:  through a network that outputs perturbations to the ensemble free energy . Perturbations are trained on a suitable set of systems for which the native structure is known . A convolutional window is used to include neighboring reactivities in the SHAPE nodes of the network, and regularization terms limit overfitting improving transferability.