Index

_

__init__() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) (gmolprop.utils.early_stopping.EarlyStopping method)

_dataset (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD attribute) _model_name (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD attribute)

A

add_module() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) addFilter() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) addHandler() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) apply() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) (gmolprop.pyg_molgraph.MultiGraphData method)

apply_() (gmolprop.pyg_molgraph.MultiGraphData method) as_integer_ratio() (gmolprop.training_type.TrainingType method) atom_GetNeighbors() (in module gmolprop.utils.mol_features) atom_GetTotalNumHs() (in module gmolprop.utils.mol_features) AtomFeatures (class in gmolprop.utils.mol_features)

B

bfloat16() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) bit_count() (gmolprop.training_type.TrainingType method)

bit_length() (gmolprop.training_type.TrainingType method) BondFeatures (class in gmolprop.utils.mol_features) buffers() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

C

calculate_classification_metrics() (in module gmolprop.utils.analyze_results) calculate_regression_metrics() (in module gmolprop.utils.analyze_results) callHandlers() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) check_model_path() (in module gmolprop.utils.utils) children() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) clone() (gmolprop.pyg_molgraph.MultiGraphData method) coalesce() (gmolprop.pyg_molgraph.MultiGraphData method) collate() (gmolprop.pyg_molgraph.PyGMolgraphDataset static method) compile() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) compose_hydra_config() (in module gmolprop.powertoys.hydra_utils) concat() (gmolprop.pyg_molgraph.MultiGraphData method) conjugate() (gmolprop.training_type.TrainingType method) contiguous() (gmolprop.pyg_molgraph.MultiGraphData method) convert_to_float() (in module gmolprop.utils.utils)

coo() (gmolprop.pyg_molgraph.MultiGraphData method) copy() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) cpu() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) (gmolprop.pyg_molgraph.MultiGraphData method) (gmolprop.pyg_molgraph.PyGMolgraphDataset method) create_console_logger() (in module gmolprop.info) create_plots() (in module gmolprop.utils.analyze_results) critical() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) cross_check_data() (in module gmolprop.utils.analyze_mol_data) csc() (gmolprop.pyg_molgraph.MultiGraphData method) csr() (gmolprop.pyg_molgraph.MultiGraphData method) cuda() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) (gmolprop.pyg_molgraph.MultiGraphData method) (gmolprop.pyg_molgraph.PyGMolgraphDataset method) custom_color_list() (in module gmolprop.utils.utils)

D

data_get_input_cols() (in module gmolprop.utils.utils) data_get_output_cols() (in module gmolprop.utils.utils) dataset (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD property) debug() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) decrease() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) DeepEOSNet (class in gmolprop.models.deep_eos_net) denominator (gmolprop.training_type.TrainingType attribute) DescriptorCalculator (class in gmolprop.utils.mol_features)

detach() (gmolprop.pyg_molgraph.MultiGraphData method) detach_() (gmolprop.pyg_molgraph.MultiGraphData method) DMPNNTransform (class in gmolprop.utils.graph_transform) double() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) download() (gmolprop.pyg_molgraph.PyGMolgraphDataset method)

E

EarlyStopping (class in gmolprop.utils.early_stopping) edge_attrs() (gmolprop.pyg_molgraph.MultiGraphData method) edge_subgraph() (gmolprop.pyg_molgraph.MultiGraphData method) ENSEMBLE_MODEL (gmolprop.training_type.TrainingType attribute) ensemble_model_run_sequential() (in module gmolprop.train_ensemble_model) error() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) eval() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) (in module gmolprop.inference)

eval_datamodule() (in module gmolprop.inference) exception() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) extra_repr() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) extract_mol_features() (in module gmolprop.utils.analyze_mol_data)

F

fatal() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) filter() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) findCaller() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) float() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

forward() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) freeze() (in module gmolprop.utils.transfer_learning) from_bytes() (gmolprop.training_type.TrainingType class method) from_dict() (gmolprop.pyg_molgraph.MultiGraphData class method)

G

gamma (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD attribute) generate_ids() (gmolprop.pyg_molgraph.MultiGraphData method) get() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) get_active_conda_env() (in module gmolprop.info) get_all_edge_attrs() (gmolprop.pyg_molgraph.MultiGraphData method) get_all_smiles_from_df() (in module gmolprop.utils.utils) get_all_tensor_attrs() (gmolprop.pyg_molgraph.MultiGraphData method) get_average_metric() (in module gmolprop.utils.analyze_results) get_buffer() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) get_dict_hash() (in module gmolprop.utils.utils) get_edge_index() (gmolprop.pyg_molgraph.MultiGraphData method) get_extra_state() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) get_info() (in module gmolprop.info) get_joint_dataloader() (gmolprop.data_processing.PyGDataModule method) get_latest_folder() (in module gmolprop.powertoys.pathlib_utils) get_latest_model_path() (in module gmolprop.powertoys.hydra_utils) get_latest_model_path_by_cfg() (in module gmolprop.powertoys.hydra_utils) get_latest_single_model_folder() (in module gmolprop.utils.utils) get_mol_features() (in module gmolprop.utils.analyze_mol_data) get_mol_features_from_cfg() (in module gmolprop.utils.analyze_mol_data) get_mol_w() (in module gmolprop.utils.utils) get_parameter() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) get_pre_transform() (in module gmolprop.utils.omegaconf_resolvers) get_submodule() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) get_summary() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) get_tensor() (gmolprop.pyg_molgraph.MultiGraphData method) get_tensor_size() (gmolprop.pyg_molgraph.MultiGraphData method) getChild() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) getEffectiveLevel() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) gmolprop module gmolprop.applicability_domain_methods module gmolprop.applicability_domain_methods.support_vector_machine module gmolprop.applicability_domain_methods.support_vector_machine.ocsvm module gmolprop.applicability_domain_methods.support_vector_machine.utils module gmolprop.data_processing module gmolprop.inference module

gmolprop.info module gmolprop.models module gmolprop.models.deep_eos_net module gmolprop.models.graph_neural_network module gmolprop.models.graph_neural_networkAntoine module gmolprop.powertoys module gmolprop.powertoys.hydra_utils module gmolprop.powertoys.logging module gmolprop.powertoys.logging.indent_logger module gmolprop.powertoys.logging.log_decorator module gmolprop.powertoys.pathlib_utils module gmolprop.predict module gmolprop.pyg_molgraph module gmolprop.train_ensemble_model module gmolprop.train_single_model module gmolprop.training module gmolprop.training_type module gmolprop.utils module gmolprop.utils.analyze_mol_data module gmolprop.utils.analyze_results module gmolprop.utils.data_transform module gmolprop.utils.early_stopping module gmolprop.utils.graph_transform module gmolprop.utils.mol_features module gmolprop.utils.omegaconf_resolvers module gmolprop.utils.transfer_learning module gmolprop.utils.utils module GNN (class in gmolprop.models.graph_neural_network) GNN_Antoine (class in gmolprop.models.graph_neural_networkAntoine)

H

half() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) handle() (gmolprop.powertoys.logging.indent_logger.IndentLogger method)

has_download (gmolprop.pyg_molgraph.PyGMolgraphDataset property) has_isolated_nodes() (gmolprop.pyg_molgraph.MultiGraphData method) has_process (gmolprop.pyg_molgraph.PyGMolgraphDataset property) has_self_loops() (gmolprop.pyg_molgraph.MultiGraphData method) hasHandlers() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) hyperparameters (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD property)

I

imag (gmolprop.training_type.TrainingType attribute) increase() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) IndentLogger (class in gmolprop.powertoys.logging.indent_logger) index_select() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) infer() (in module gmolprop.inference) infer_ensemble() (in module gmolprop.inference) info() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) ipu() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

is_coalesced() (gmolprop.pyg_molgraph.MultiGraphData method) is_cuda (gmolprop.pyg_molgraph.MultiGraphData property) is_directed() (gmolprop.pyg_molgraph.MultiGraphData method) is_edge_attr() (gmolprop.pyg_molgraph.MultiGraphData method) is_integer() (gmolprop.training_type.TrainingType method) is_node_attr() (gmolprop.pyg_molgraph.MultiGraphData method) is_pixi() (in module gmolprop.info) is_single_model_folder() (in module gmolprop.utils.utils) is_sorted() (gmolprop.pyg_molgraph.MultiGraphData method) is_sorted_by_time() (gmolprop.pyg_molgraph.MultiGraphData method) is_undirected() (gmolprop.pyg_molgraph.MultiGraphData method) isEnabledFor() (gmolprop.powertoys.logging.indent_logger.IndentLogger method)

J

json_convert_tensor_tolist() (in module gmolprop.utils.utils)

K

kernel (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD attribute)

keys() (gmolprop.pyg_molgraph.MultiGraphData method)

L

len() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) load() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) load_config() (in module gmolprop.utils.utils) load_pretrained_params() (in module gmolprop.utils.transfer_learning) load_state_dict() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

log() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) (in module gmolprop.powertoys.logging.log_decorator) log_info_values() (in module gmolprop.info) log_transform() (in module gmolprop.utils.data_transform)

M

makeRecord() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) MixDescriptorCalculator (class in gmolprop.utils.mol_features) MLP (class in gmolprop.models.deep_eos_net) model_name (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD property) module gmolprop gmolprop.applicability_domain_methods gmolprop.applicability_domain_methods.support_vector_machine gmolprop.applicability_domain_methods.support_vector_machine.ocsvm gmolprop.applicability_domain_methods.support_vector_machine.utils gmolprop.data_processing gmolprop.inference gmolprop.info gmolprop.models gmolprop.models.deep_eos_net gmolprop.models.graph_neural_network gmolprop.models.graph_neural_networkAntoine gmolprop.powertoys gmolprop.powertoys.hydra_utils gmolprop.powertoys.logging gmolprop.powertoys.logging.indent_logger gmolprop.powertoys.logging.log_decorator gmolprop.powertoys.pathlib_utils gmolprop.predict gmolprop.pyg_molgraph gmolprop.train_ensemble_model gmolprop.train_single_model gmolprop.training gmolprop.training_type gmolprop.utils gmolprop.utils.analyze_mol_data gmolprop.utils.analyze_results gmolprop.utils.data_transform gmolprop.utils.early_stopping gmolprop.utils.graph_transform gmolprop.utils.mol_features gmolprop.utils.omegaconf_resolvers gmolprop.utils.transfer_learning gmolprop.utils.utils

modules() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) MolDescriptorCalculator (class in gmolprop.utils.mol_features) MolFeatures (class in gmolprop.utils.mol_features) MolFeaturizationError mtia() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) multi_get_tensor() (gmolprop.pyg_molgraph.MultiGraphData method) MultiGraphData (class in gmolprop.pyg_molgraph) MultiGraphTransform (class in gmolprop.utils.graph_transform)

N

named_buffers() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) named_children() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) named_modules() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) named_parameters() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

node_attrs() (gmolprop.pyg_molgraph.MultiGraphData method) nu (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD attribute) num_classes (gmolprop.pyg_molgraph.PyGMolgraphDataset property) num_edge_features (gmolprop.pyg_molgraph.MultiGraphData property) (gmolprop.pyg_molgraph.PyGMolgraphDataset property) num_edge_types (gmolprop.pyg_molgraph.MultiGraphData property) num_edges (gmolprop.pyg_molgraph.MultiGraphData property) num_faces (gmolprop.pyg_molgraph.MultiGraphData property) num_features (gmolprop.pyg_molgraph.MultiGraphData property) (gmolprop.pyg_molgraph.PyGMolgraphDataset property) num_node_features (gmolprop.pyg_molgraph.MultiGraphData property) (gmolprop.pyg_molgraph.PyGMolgraphDataset property) num_node_types (gmolprop.pyg_molgraph.MultiGraphData property) num_nodes (gmolprop.pyg_molgraph.MultiGraphData property) numerator (gmolprop.training_type.TrainingType attribute)

P

parameters() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) parity_plot() (in module gmolprop.utils.analyze_results) parse_args() (in module gmolprop.predict) perform_train_test_split() (in module gmolprop.utils.utils) pin_memory() (gmolprop.pyg_molgraph.MultiGraphData method) plot_results_2D() (in module gmolprop.applicability_domain_methods.support_vector_machine.utils)

predict() (in module gmolprop.predict) prepare_prediction_data() (in module gmolprop.predict) print_summary() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) process() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) processed_file_names (gmolprop.pyg_molgraph.PyGMolgraphDataset property) processed_paths (gmolprop.pyg_molgraph.PyGMolgraphDataset property) put_edge_index() (gmolprop.pyg_molgraph.MultiGraphData method) put_tensor() (gmolprop.pyg_molgraph.MultiGraphData method) PyGDataModule (class in gmolprop.data_processing) PyGMolgraphDataset (class in gmolprop.pyg_molgraph)

R

raw_file_names (gmolprop.pyg_molgraph.PyGMolgraphDataset property) raw_paths (gmolprop.pyg_molgraph.PyGMolgraphDataset property) read_csv_data() (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD method) read_data_to_df() (in module gmolprop.utils.utils) real (gmolprop.training_type.TrainingType attribute) record_stream() (gmolprop.pyg_molgraph.MultiGraphData method) register_backward_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_buffer() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_forward_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_forward_pre_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_full_backward_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_full_backward_pre_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_load_state_dict_post_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

register_load_state_dict_pre_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_module() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_parameter() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_state_dict_post_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) register_state_dict_pre_hook() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) remove_edge_index() (gmolprop.pyg_molgraph.MultiGraphData method) remove_outliers() (in module gmolprop.utils.data_transform) remove_tensor() (gmolprop.pyg_molgraph.MultiGraphData method) removeFilter() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) removeHandler() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) requires_grad_() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) (gmolprop.pyg_molgraph.MultiGraphData method) reverse_log_transform() (in module gmolprop.utils.data_transform) reverse_standardize() (in module gmolprop.utils.data_transform) roc_curve_plot() (in module gmolprop.utils.analyze_results)

S

sanity_check_compounds() (in module gmolprop.utils.analyze_mol_data) sanity_check_data() (in module gmolprop.utils.analyze_mol_data) sanity_check_features() (in module gmolprop.utils.analyze_mol_data) sanity_check_pipeline() (in module gmolprop.utils.analyze_mol_data) save() (gmolprop.pyg_molgraph.PyGMolgraphDataset class method) save_checkpoint() (gmolprop.utils.early_stopping.EarlyStopping method) save_model_to_json() (in module gmolprop.applicability_domain_methods.support_vector_machine.utils) save_results() (in module gmolprop.utils.utils) save_results_metrics() (in module gmolprop.utils.utils) save_results_to_csv() (in module gmolprop.utils.utils) seed_everything() (in module gmolprop.utils.utils) set_extra_state() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) set_submodule() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) setLevel() (gmolprop.powertoys.logging.indent_logger.IndentLogger method) share_memory() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

share_memory_() (gmolprop.pyg_molgraph.MultiGraphData method) shuffle() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) SINGLE_MODEL (gmolprop.training_type.TrainingType attribute) single_model_run() (in module gmolprop.train_single_model) SingleMolFeature (class in gmolprop.utils.mol_features) size() (gmolprop.pyg_molgraph.MultiGraphData method) snapshot() (gmolprop.pyg_molgraph.MultiGraphData method) sort() (gmolprop.pyg_molgraph.MultiGraphData method) sort_by_time() (gmolprop.pyg_molgraph.MultiGraphData method) split_data() (in module gmolprop.utils.data_transform) standardize() (in module gmolprop.utils.data_transform) state_dict() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) subgraph() (gmolprop.pyg_molgraph.MultiGraphData method) svm (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD property) SVM_AD (class in gmolprop.applicability_domain_methods.support_vector_machine.ocsvm)

T

to() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) (gmolprop.pyg_molgraph.MultiGraphData method) (gmolprop.pyg_molgraph.PyGMolgraphDataset method) to_bytes() (gmolprop.training_type.TrainingType method) to_datapipe() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) to_dict() (gmolprop.pyg_molgraph.MultiGraphData method) to_empty() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

to_heterogeneous() (gmolprop.pyg_molgraph.MultiGraphData method) to_namedtuple() (gmolprop.pyg_molgraph.MultiGraphData method) to_on_disk_dataset() (gmolprop.pyg_molgraph.PyGMolgraphDataset method) tol (gmolprop.applicability_domain_methods.support_vector_machine.ocsvm.SVM_AD attribute) train() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method) train_model() (in module gmolprop.training) TrainingType (class in gmolprop.training_type) type() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

U

up_to() (gmolprop.pyg_molgraph.MultiGraphData method) update() (gmolprop.pyg_molgraph.MultiGraphData method)

update_config_w_data_features() (gmolprop.data_processing.PyGDataModule method) update_data_transformation_cfg() (in module gmolprop.utils.transfer_learning) update_tensor() (gmolprop.pyg_molgraph.MultiGraphData method)

V

validate() (gmolprop.pyg_molgraph.MultiGraphData method)

view() (gmolprop.pyg_molgraph.MultiGraphData method)

W

warning() (gmolprop.powertoys.logging.indent_logger.IndentLogger method)

write_metrics_to_txt() (in module gmolprop.utils.utils)

X

xpu() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)

Z

zero_grad() (gmolprop.models.deep_eos_net.DeepEOSNet method) (gmolprop.models.deep_eos_net.MLP method) (gmolprop.models.graph_neural_network.GNN method) (gmolprop.models.graph_neural_networkAntoine.GNN_Antoine method)