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muammar / ml4chem

ML4Chem: Machine Learning for Chemistry and Materials
https://ml4chem.dev
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Create a custom loss function to train energies #4

Closed muammar closed 5 years ago

muammar commented 5 years ago

The reason for this is because we have the energy of an image and within the atom-centered model we have to guess atomic energies that when summed up they return the target -- in this case the total energy. This same loss function can be then adjusted to train against forces if wanted.

muammar commented 5 years ago

See 0e9f5af43d80a981359fb56ea3b63fdcef0303df.