MACHINE_LEARNING

Machine learning section [Edit on GitHub]

Subsections

• TRAINING_SET

Keywords

• DESCRIPTOR

• GP_NOISE_VAR

• GP_SCALE

• METHOD

• PRIOR

• TOLERANCE

Keyword descriptions

DESCRIPTOR: enum = POTENTIAL

Valid values:

• POTENTIAL Eigenvalues of local potential matrix

• OVERLAP Eigenvalues of local overlap matrix

• R12 Distance between two atoms (just for testing)

References: Zhu2016

Descriptor used as input for machine learning. [Edit on GitHub]

GP_NOISE_VAR: real = 1.00000000E-001

Variance of noise used for Gaussian Process machine learning. [Edit on GitHub]

GP_SCALE: real = 5.00000000E-002

Mentions: ⭐PAO-ML

Length scale used for Gaussian Process machine learning. [Edit on GitHub]

METHOD: enum = GAUSSIAN_PROCESS

Valid values:

• GAUSSIAN_PROCESS Gaussian Process

• NEURAL_NETWORK Neural Network

• LAZY Just rely on prior

Machine learning scheme used to predict PAO basis sets. [Edit on GitHub]

PRIOR: enum = ZERO

Valid values:

• ZERO Simply use zero

• MEAN Use average of training-set

Prior used for predictions. [Edit on GitHub]

TOLERANCE: real = 1.00000000E-002

Maximum variance tolerated when making predictions. [Edit on GitHub]