Index

A

ard (gpytorchwrapper.src.kernels.perminv_kernel.PermInvKernel attribute)

Arguments (class in training_gpytorch) ArH2pS0 (class in gpytorchwrapper.plugins.model_arh2p_s0)

B

BIMultitaskRBF (class in gpytorchwrapper.src.models.gp_models)

botorch (gpytorchwrapper.src.config.config_classes.TrainingConf attribute)

C

calculate_kfold_results() (in module gpytorchwrapper.src.data.data_splitter) check_df_header() (in module gpytorchwrapper.src.data.data_reader) columns (gpytorchwrapper.src.config.config_classes.TransformerConf attribute) Config (class in gpytorchwrapper.src.config.config_classes)

config (training_gpytorch.Arguments attribute) cpu_time() (gpytorchwrapper.src.utils.timer.Timer method) create_config() (in module gpytorchwrapper.src.config.config_classes) create_model_parameters_string() (in module gpytorchwrapper.src.models.model_train) create_test_data() (in module pt2ts)

D

data_conf (gpytorchwrapper.src.config.config_classes.Config attribute) DataConf (class in gpytorchwrapper.src.config.config_classes) dataframe_to_tensor() (in module gpytorchwrapper.src.utils.misc) DataReader (class in gpytorchwrapper.src.data.data_reader)

debug (gpytorchwrapper.src.config.config_classes.TrainingConf attribute) define_likelihood() (in module gpytorchwrapper.src.models.model_train) define_model() (in module gpytorchwrapper.src.models.model_train) define_optimizer() (in module gpytorchwrapper.src.models.model_train) directory (training_gpytorch.Arguments attribute)

E

evaluate_correlation() (gpytorchwrapper.src.models.model_evaluate.ModelEvaluator method) evaluate_model() (in module gpytorchwrapper.src.models.model_evaluate)

evaluate_rmse() (gpytorchwrapper.src.models.model_evaluate.ModelEvaluator method) exit_program() (in module gpytorchwrapper.src.data.data_splitter)

F

file_type (training_gpytorch.Arguments attribute) forward() (gpytorchwrapper.plugins.model_arh2p_s0.ArH2pS0 method) (gpytorchwrapper.plugins.model_h2okr_s0.H2OKrS0 method) (gpytorchwrapper.plugins.model_h2okr_s1.H2OKrS1 method) (gpytorchwrapper.src.kernels.linearxmatern_kernel_perminv.LinearxMaternKernelPermInv method) (gpytorchwrapper.src.kernels.linearxrbf_kernel_perminv.LinearxRBFKernelPermInv method) (gpytorchwrapper.src.kernels.matern_kernel_perminv.MaternKernelPermInv method) (gpytorchwrapper.src.kernels.matern_kernel_perminv.Model method) (gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv.PolyxMaternKernelPermInv method) (gpytorchwrapper.src.kernels.rbf_kernel_perminv.RBFKernelPermInv method) (gpytorchwrapper.src.models.gp_models.BIMultitaskRBF method) (gpytorchwrapper.src.models.gp_models.SingleGPRBF method) (gpytorchwrapper.src.models.gp_models.SingleGPRBFARD method) (gpytorchwrapper.src.models.gp_models.TestModel method) (gpytorchwrapper.src.models.gp_models.TestMultitaskGPModel method) (pt2ts.MeanVarModelWrapper method)

G

generate_ard_expansion() (in module gpytorchwrapper.src.utils.permutational_invariance) generate_dist_permutations() (in module gpytorchwrapper.src.utils.permutational_invariance) generate_interatomic_distance_indices() (in module gpytorchwrapper.src.utils.permutational_invariance) generate_permutations() (in module gpytorchwrapper.src.utils.permutational_invariance) generate_unique_distances() (in module gpytorchwrapper.src.utils.permutational_invariance) get_likelihood() (in module gpytorchwrapper.src.config.model_factory) get_model() (in module gpytorchwrapper.src.config.model_factory) get_optimizer() (in module gpytorchwrapper.src.config.model_factory) get_plugins() (in module gpytorchwrapper.src.config.model_factory) get_transformer() (in module gpytorchwrapper.src.config.model_factory) gp (pt2ts.MeanVarModelWrapper attribute) gpytorchwrapper module gpytorchwrapper.plugins module gpytorchwrapper.plugins.model_arh2p_s0 module gpytorchwrapper.plugins.model_h2okr_s0 module gpytorchwrapper.plugins.model_h2okr_s1 module gpytorchwrapper.src module gpytorchwrapper.src.config module gpytorchwrapper.src.config.config_classes module gpytorchwrapper.src.config.config_reader module gpytorchwrapper.src.config.model_factory module gpytorchwrapper.src.data module gpytorchwrapper.src.data.data_reader module gpytorchwrapper.src.data.data_splitter module

gpytorchwrapper.src.data.data_transform module gpytorchwrapper.src.kernels module gpytorchwrapper.src.kernels.linearxmatern_kernel_perminv module gpytorchwrapper.src.kernels.linearxrbf_kernel_perminv module gpytorchwrapper.src.kernels.matern_kernel_perminv module gpytorchwrapper.src.kernels.perminv_kernel module gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv module gpytorchwrapper.src.kernels.rbf_kernel_perminv module gpytorchwrapper.src.models module gpytorchwrapper.src.models.gp_models module gpytorchwrapper.src.models.model_evaluate module gpytorchwrapper.src.models.model_load module gpytorchwrapper.src.models.model_save module gpytorchwrapper.src.models.model_train module gpytorchwrapper.src.utils module gpytorchwrapper.src.utils.input_transformer module gpytorchwrapper.src.utils.misc module gpytorchwrapper.src.utils.permutational_invariance module gpytorchwrapper.src.utils.timer module

H

H2OKrS0 (class in gpytorchwrapper.plugins.model_h2okr_s0) H2OKrS1 (class in gpytorchwrapper.plugins.model_h2okr_s1) has_lengthscale (gpytorchwrapper.src.kernels.linearxmatern_kernel_perminv.LinearxMaternKernelPermInv attribute) (gpytorchwrapper.src.kernels.linearxrbf_kernel_perminv.LinearxRBFKernelPermInv attribute) (gpytorchwrapper.src.kernels.matern_kernel_perminv.MaternKernelPermInv attribute) (gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv.PolyxMaternKernelPermInv attribute) (gpytorchwrapper.src.kernels.rbf_kernel_perminv.RBFKernelPermInv attribute)

I

input (training_gpytorch.Arguments attribute)

input_output_split() (in module gpytorchwrapper.src.data.data_splitter) invdist() (in module gpytorchwrapper.src.utils.input_transformer)

K

k_fold_split() (in module gpytorchwrapper.src.data.data_splitter)

kfold (gpytorchwrapper.src.config.config_classes.TestingConf attribute) kfold_bins (gpytorchwrapper.src.config.config_classes.TestingConf attribute)

L

learning_iterations (gpytorchwrapper.src.config.config_classes.TrainingConf attribute) likelihood (gpytorchwrapper.src.config.config_classes.TrainingConf attribute) likelihood_class (gpytorchwrapper.src.config.config_classes.LikelihoodConf attribute) likelihood_options (gpytorchwrapper.src.config.config_classes.LikelihoodConf attribute) LikelihoodConf (class in gpytorchwrapper.src.config.config_classes) linear_kernel() (gpytorchwrapper.src.kernels.linearxmatern_kernel_perminv.LinearxMaternKernelPermInv method) (gpytorchwrapper.src.kernels.linearxrbf_kernel_perminv.LinearxRBFKernelPermInv method)

LinearxMaternKernelPermInv (class in gpytorchwrapper.src.kernels.linearxmatern_kernel_perminv) LinearxRBFKernelPermInv (class in gpytorchwrapper.src.kernels.linearxrbf_kernel_perminv) load_model() (in module gpytorchwrapper.src.models.model_load) log_timings() (gpytorchwrapper.src.utils.timer.Timer method) loss_figure() (in module gpytorchwrapper.src.models.model_train)

M

main() (in module pt2ts) (in module training_gpytorch) matern_kernel() (gpytorchwrapper.src.kernels.linearxmatern_kernel_perminv.LinearxMaternKernelPermInv method) (gpytorchwrapper.src.kernels.matern_kernel_perminv.MaternKernelPermInv method) (gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv.PolyxMaternKernelPermInv method) MaternKernelPermInv (class in gpytorchwrapper.src.kernels.matern_kernel_perminv) MeanVarModelWrapper (class in pt2ts) metadata_dict() (in module gpytorchwrapper.src.utils.misc) Model (class in gpytorchwrapper.src.kernels.matern_kernel_perminv) model (gpytorchwrapper.src.config.config_classes.TrainingConf attribute) model_class (gpytorchwrapper.src.config.config_classes.ModelConf attribute) model_options (gpytorchwrapper.src.config.config_classes.ModelConf attribute) model_parameters() (in module gpytorchwrapper.src.models.model_train) ModelConf (class in gpytorchwrapper.src.config.config_classes) ModelEvaluator (class in gpytorchwrapper.src.models.model_evaluate) module gpytorchwrapper gpytorchwrapper.plugins gpytorchwrapper.plugins.model_arh2p_s0 gpytorchwrapper.plugins.model_h2okr_s0 gpytorchwrapper.plugins.model_h2okr_s1 gpytorchwrapper.src gpytorchwrapper.src.config gpytorchwrapper.src.config.config_classes gpytorchwrapper.src.config.config_reader gpytorchwrapper.src.config.model_factory gpytorchwrapper.src.data gpytorchwrapper.src.data.data_reader gpytorchwrapper.src.data.data_splitter gpytorchwrapper.src.data.data_transform gpytorchwrapper.src.kernels gpytorchwrapper.src.kernels.linearxmatern_kernel_perminv gpytorchwrapper.src.kernels.linearxrbf_kernel_perminv gpytorchwrapper.src.kernels.matern_kernel_perminv gpytorchwrapper.src.kernels.perminv_kernel gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv gpytorchwrapper.src.kernels.rbf_kernel_perminv gpytorchwrapper.src.models gpytorchwrapper.src.models.gp_models gpytorchwrapper.src.models.model_evaluate gpytorchwrapper.src.models.model_load gpytorchwrapper.src.models.model_save gpytorchwrapper.src.models.model_train gpytorchwrapper.src.utils gpytorchwrapper.src.utils.input_transformer gpytorchwrapper.src.utils.misc gpytorchwrapper.src.utils.permutational_invariance gpytorchwrapper.src.utils.timer pt2ts training_gpytorch

morse() (in module gpytorchwrapper.src.utils.input_transformer)

N

num_inputs (gpytorchwrapper.src.config.config_classes.DataConf attribute)

num_outputs (gpytorchwrapper.src.config.config_classes.DataConf attribute)

O

offset (gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv.PolyxMaternKernelPermInv property) optimizer (gpytorchwrapper.src.config.config_classes.TrainingConf attribute) optimizer_class (gpytorchwrapper.src.config.config_classes.OptimizerConf attribute)

optimizer_options (gpytorchwrapper.src.config.config_classes.OptimizerConf attribute) OptimizerConf (class in gpytorchwrapper.src.config.config_classes) output (training_gpytorch.Arguments attribute) output_index (gpytorchwrapper.src.config.config_classes.DataConf attribute)

P

parse_args() (in module pt2ts) (in module training_gpytorch) PermInvKernel (class in gpytorchwrapper.src.kernels.perminv_kernel)

polynomial_kernel() (gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv.PolyxMaternKernelPermInv method) PolyxMaternKernelPermInv (class in gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv) pt2ts module

R

rbf_kernel() (gpytorchwrapper.src.kernels.linearxrbf_kernel_perminv.LinearxRBFKernelPermInv method) (gpytorchwrapper.src.kernels.rbf_kernel_perminv.RBFKernelPermInv method) RBFKernelPermInv (class in gpytorchwrapper.src.kernels.rbf_kernel_perminv)

read_data() (gpytorchwrapper.src.data.data_reader.DataReader method) read_yaml() (in module gpytorchwrapper.src.config.config_reader) real_time() (gpytorchwrapper.src.utils.timer.Timer method)

S

save_model() (in module gpytorchwrapper.src.models.model_save) select_dims (gpytorchwrapper.src.kernels.perminv_kernel.PermInvKernel attribute) set_final_time() (gpytorchwrapper.src.utils.timer.Timer method) set_init_time() (gpytorchwrapper.src.utils.timer.Timer method)

SingleGPRBF (class in gpytorchwrapper.src.models.gp_models) SingleGPRBFARD (class in gpytorchwrapper.src.models.gp_models) split_data() (in module gpytorchwrapper.src.data.data_splitter) strat_shuffle_split (gpytorchwrapper.src.config.config_classes.TestingConf attribute) stratified_shuffle_split() (in module gpytorchwrapper.src.data.data_splitter)

T

test (gpytorchwrapper.src.config.config_classes.TestingConf attribute) test_set (training_gpytorch.Arguments attribute) test_size (gpytorchwrapper.src.config.config_classes.TestingConf attribute) test_traced_model() (in module pt2ts) testing_conf (gpytorchwrapper.src.config.config_classes.Config attribute) TestingConf (class in gpytorchwrapper.src.config.config_classes) TestModel (class in gpytorchwrapper.src.models.gp_models) TestMultitaskGPModel (class in gpytorchwrapper.src.models.gp_models) Timer (class in gpytorchwrapper.src.utils.timer) trace_model() (in module pt2ts) train_model() (in module gpytorchwrapper.src.models.model_train) training_conf (gpytorchwrapper.src.config.config_classes.Config attribute) training_gpytorch module

training_loop() (in module gpytorchwrapper.src.models.model_train) TrainingConf (class in gpytorchwrapper.src.config.config_classes) transform() (in module gpytorchwrapper.src.data.data_transform) transform_conf (gpytorchwrapper.src.config.config_classes.Config attribute) transform_data (gpytorchwrapper.src.config.config_classes.TransformerConf attribute) transform_data() (in module gpytorchwrapper.src.data.data_transform) transform_input (gpytorchwrapper.src.config.config_classes.TransformConf attribute) transform_output (gpytorchwrapper.src.config.config_classes.TransformConf attribute) TransformConf (class in gpytorchwrapper.src.config.config_classes) transformer_class (gpytorchwrapper.src.config.config_classes.TransformerConf attribute) transformer_options (gpytorchwrapper.src.config.config_classes.TransformerConf attribute) TransformerConf (class in gpytorchwrapper.src.config.config_classes)

V

variance (gpytorchwrapper.src.kernels.linearxmatern_kernel_perminv.LinearxMaternKernelPermInv property) (gpytorchwrapper.src.kernels.linearxrbf_kernel_perminv.LinearxRBFKernelPermInv property) (gpytorchwrapper.src.kernels.polyxmatern_kernel_perminv.PolyxMaternKernelPermInv property)

W

write_kfold_results() (in module gpytorchwrapper.src.data.data_splitter)

X

xyz_to_dist_torch() (in module gpytorchwrapper.src.utils.input_transformer)