search

muammar / ml4chem

ML4Chem: Machine Learning for Chemistry and Materials
https://ml4chem.dev
Other
92 stars 15 forks source link

Add Gaussian Process Model #18

Open muammar opened 5 years ago

muammar commented 5 years ago

Another one to the zoo.

muammar commented 5 years ago

I think this is implemented now but the following aspects have to be improved:

  1. Compute training data K just once at inference time. See https://github.com/muammar/ml4chem/blob/master/ml4chem/models/gaussian_process.py#L171 and https://github.com/muammar/ml4chem/blob/master/ml4chem/potentials.py#L331.
  2. Add some tools to plot the kernels.