ml4chem package

Subpackages

• ml4chem.atomistic package
  • Subpackages
    • ml4chem.atomistic.features package
      • Submodules
      • ml4chem.atomistic.features.aev module
      • ml4chem.atomistic.features.autoencoders module
      • ml4chem.atomistic.features.base module
      • ml4chem.atomistic.features.cartesian module
      • ml4chem.atomistic.features.coulombmatrix module
      • ml4chem.atomistic.features.cutoff module
      • ml4chem.atomistic.features.gaussian module
      • Module contents
    • ml4chem.atomistic.models package
      • Submodules
      • ml4chem.atomistic.models.autoencoders module
      • ml4chem.atomistic.models.base module
      • ml4chem.atomistic.models.gaussian_process module
      • ml4chem.atomistic.models.kernelridge module
      • ml4chem.atomistic.models.loss module
      • ml4chem.atomistic.models.merger module
      • ml4chem.atomistic.models.neuralnetwork module
      • ml4chem.atomistic.models.rt module
      • ml4chem.atomistic.models.se3net module
      • Module contents
  • Submodules
  • ml4chem.atomistic.potentials module
  • Module contents
• ml4chem.backends package
  • Submodules
  • ml4chem.backends.available module
  • ml4chem.backends.operations module
  • Module contents
• ml4chem.data package
  • Submodules
  • ml4chem.data.handler module
  • ml4chem.data.parser module
  • ml4chem.data.preprocessing module
  • ml4chem.data.serialization module
  • ml4chem.data.utils module
  • Module contents
• ml4chem.optim package
  • Submodules
  • ml4chem.optim.LBFGS module
  • ml4chem.optim.handler module
  • Module contents

Submodules

ml4chem.metrics module

ml4chem.metrics.compute_mae(outputs, targets, atoms_per_image=None)

Compute MAE

Useful when using futures.

Parameters

• outputs (list) – List of outputs.

• targets (list) – List if targets.

• atoms_per_image (list) – List of atoms per image.

Returns

mae – Mean absolute error.

Return type

float

ml4chem.metrics.compute_mse(outputs, targets, atoms_per_image=None)

Compute MSE

Useful when using futures.

Parameters

• outputs (list) – List of outputs.

• targets (list) – List if targets.

• atoms_per_image (list) – List of atoms per image.

Returns

mse – Mean squared error.

Return type

float

ml4chem.metrics.compute_rmse(outputs, targets, atoms_per_image=None)

Compute RMSE

Useful when using futures.

Parameters

• outputs (list) – List of outputs.

• targets (list) – List if targets.

• atoms_per_image (list) – List of atoms per image.

Returns

rmse – Root-mean squared error.

Return type

float

ml4chem.utils module

ml4chem.visualization module

Module contents