Index

A

append_layers (franken.config.SevennBackboneConfig attribute)

atomic_energies (franken.config.AutotuneConfig attribute) AutotuneConfig (class in franken.config)

B

backbone (franken.config.AutotuneConfig attribute) BackboneConfig (class in franken.config)

BaseTrainer (class in franken.trainers) best_model_selection (franken.config.AutotuneConfig attribute) BiasedOrthogonalRFF (class in franken.rf.heads)

C

compute_dataset_statistics() (in module franken.rf.scaler)

console_logging_level (franken.config.AutotuneConfig attribute)

D

dataset (franken.config.AutotuneConfig attribute)

DatasetConfig (class in franken.config) dtype (franken.config.AutotuneConfig attribute)

E

energy() (franken.rf.model.FrankenPotential method) energy_and_forces() (franken.rf.model.FrankenPotential method) energy_and_forces_from_fmaps() (franken.rf.model.FrankenPotential method)

eval_splits (franken.config.AutotuneConfig attribute) evaluate() (franken.trainers.BaseTrainer method) extract_after_act (franken.config.SevennBackboneConfig attribute)

F

feature_map() (franken.rf.heads.Linear method) (franken.rf.heads.MultiScaleOrthogonalRFF method) (franken.rf.heads.OrthogonalRFF method) (franken.rf.heads.TensorSketch method) (franken.rf.model.FrankenPotential method) FeatureScaler (class in franken.rf.scaler)

fit() (franken.trainers.BaseTrainer method) (franken.trainers.RandomFeaturesTrainer method) force_weight (franken.config.SolverConfig attribute) forward() (franken.rf.model.FrankenPotential method) (franken.rf.scaler.FeatureScaler method) FrankenCalculator (class in franken.calculators) FrankenPotential (class in franken.rf.model)

G

GaussianRFConfig (class in franken.config) get_statistics() (franken.trainers.BaseTrainer method) gnn (franken.rf.model.FrankenPotential attribute)

grad_energy_autograd() (franken.rf.model.FrankenPotential method) grad_energy_func() (franken.rf.model.FrankenPotential method) grad_feature_map() (franken.rf.model.FrankenPotential method)

H

HPSearchConfig (class in franken.config)

I

implemented_properties (franken.calculators.FrankenCalculator attribute) init_args() (franken.rf.heads.RandomFeaturesHead method)

initialize_rf() (in module franken.rf.heads) interaction_block (franken.config.MaceBackboneConfig attribute) (franken.config.SevennBackboneConfig attribute)

J

jac_chunk_size (franken.config.AutotuneConfig attribute)

L

l2_penalty (franken.config.SolverConfig attribute) length_scale (franken.config.GaussianRFConfig attribute) length_scale_high (franken.config.MultiscaleGaussianRFConfig attribute)

length_scale_low (franken.config.MultiscaleGaussianRFConfig attribute) length_scale_num (franken.config.MultiscaleGaussianRFConfig attribute) Linear (class in franken.rf.heads)

M

MaceBackboneConfig (class in franken.config) max_train_samples (franken.config.DatasetConfig attribute)

metrics (franken.config.AutotuneConfig attribute) MultiscaleGaussianRFConfig (class in franken.config) MultiScaleOrthogonalRFF (class in franken.rf.heads)

N

name (franken.config.DatasetConfig attribute) num_random_features (franken.config.GaussianRFConfig attribute) (franken.config.MultiscaleGaussianRFConfig attribute)

num_species (franken.rf.scaler.Statistics property)

O

OrthogonalRFF (class in franken.rf.heads)

P

path_or_id (franken.config.BackboneConfig attribute)

PETBackboneConfig (class in franken.config)

R

RandomFeaturesHead (class in franken.rf.heads) RandomFeaturesTrainer (class in franken.trainers) rf (franken.rf.model.FrankenPotential attribute) rf_normalization (franken.config.AutotuneConfig attribute)

RFConfig (class in franken.config) rfs (franken.config.AutotuneConfig attribute) rng_seed (franken.config.GaussianRFConfig attribute) (franken.config.MultiscaleGaussianRFConfig attribute) run_dir (franken.config.AutotuneConfig attribute)

S

save_every_model (franken.config.AutotuneConfig attribute) save_fmaps (franken.config.AutotuneConfig attribute) scale_by_species (franken.config.AutotuneConfig attribute) seed (franken.config.AutotuneConfig attribute) set_from_statistics() (franken.rf.scaler.FeatureScaler method)

SevennBackboneConfig (class in franken.config) solver (franken.config.AutotuneConfig attribute) SolverConfig (class in franken.config) species_scatter_sum() (franken.rf.heads.RandomFeaturesHead method) Statistics (class in franken.rf.scaler)

T

TensorSketch (class in franken.rf.heads)

test_path (franken.config.DatasetConfig attribute) train_path (franken.config.DatasetConfig attribute)

U

update() (franken.rf.scaler.Statistics method)

use_offset (franken.config.GaussianRFConfig attribute) (franken.config.MultiscaleGaussianRFConfig attribute)

V

val_path (franken.config.DatasetConfig attribute)