MACHINE_LEARNING

Machine learning section [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

DESCRIPTOR

Type: enum
Default: POTENTIAL

Description: Descriptor used as input for machine learning.

Valid values:

  • POTENTIAL Eigenvalues of local potential matrix

  • OVERLAP Eigenvalues of local overlap matrix

  • R12 Distance between two atoms (just for testing)

References: Zhu2016

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GP_NOISE_VAR

Type: real
Default: 1.00000000E-001

Description: Variance of noise used for Gaussian Process machine learning.

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GP_SCALE

Type: real
Default: 5.00000000E-002

Description: Length scale used for Gaussian Process machine learning.

Mentions: ⭐PAO-ML

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METHOD

Type: enum
Default: GAUSSIAN_PROCESS

Description: Machine learning scheme used to predict PAO basis sets.

Valid values:

  • GAUSSIAN_PROCESS Gaussian Process

  • NEURAL_NETWORK Neural Network

  • LAZY Just rely on prior

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PRIOR

Type: enum
Default: ZERO

Description: Prior used for predictions.

Valid values:

  • ZERO Simply use zero

  • MEAN Use average of training-set

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TOLERANCE

Type: real
Default: 1.00000000E-002

Description: Maximum variance tolerated when making predictions.

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