Gradient of `MolecularGraphKernel` w.r.t. atomic positions
Subject of the issue
Currently, specifying grad=True
let MolecularGraphKernel
return the gradient of the kernel with respect to kernel hyperparameters. To predict force using a energy model, the gradient of the kernel w.r.t atomic positions is also needed. This could be implemented as a grad='atomic'
option.
This feature depends on first being able to compute the gradient of the MarginalizedGraphKernel
with respect to the adjacency matrix.