Index A | B | C | D | E | F | G | I | L | M | N | O | P | R | S | T | U | W A AbstractSurrogateModel (class in codes.surrogates) (class in codes.surrogates.AbstractSurrogate) (class in codes.surrogates.AbstractSurrogate.surrogates) acquire() (codes.train.train_fcts.DummyLock method) B BranchNet (class in codes.surrogates) C check_and_load_data() (in module codes.utils) (in module codes.utils.data_utils) check_benchmark() (in module codes.benchmark) (in module codes.benchmark.bench_utils) check_surrogate() (in module codes.benchmark) (in module codes.benchmark.bench_utils) check_training_status() (in module codes.utils) (in module codes.utils.utils) ChemDataset (class in codes.surrogates) clean_metrics() (in module codes.benchmark) (in module codes.benchmark.bench_utils) codes module codes.benchmark module, [1] codes.benchmark.bench_fcts module, [1] codes.benchmark.bench_plots module, [1] codes.benchmark.bench_utils module, [1] codes.surrogates module, [1] codes.surrogates.AbstractSurrogate module, [1] codes.surrogates.AbstractSurrogate.surrogates module, [1] codes.surrogates.surrogate_classes module codes.train module, [1] codes.train.train_fcts module, [1] codes.tune module, [1] codes.tune.evaluate_study module, [1] codes.tune.evaluate_tuning module, [1] codes.tune.optuna_fcts module, [1] codes.utils module, [1] codes.utils.data_utils module, [1] codes.utils.utils module, [1] coef (codes.surrogates.Polynomial attribute) compare_batchsize() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_dynamic_accuracy() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_extrapolation() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_inference_time() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_interpolation() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_main_losses() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_models() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_relative_errors() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_sparse() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) compare_UQ() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) config (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.LatentPoly attribute) convert_dict_to_scientific_notation() (in module codes.benchmark) (in module codes.benchmark.bench_utils) convert_to_standard_types() (in module codes.benchmark) (in module codes.benchmark.bench_utils) count_trainable_parameters() (in module codes.benchmark) (in module codes.benchmark.bench_utils) create_dataloader() (codes.surrogates.FullyConnected method) (codes.surrogates.MultiONet method) create_dataloader_n() (codes.surrogates.MultiONet method) create_dataset() (in module codes.utils) (in module codes.utils.data_utils) create_hdf5_dataset() (in module codes.utils) (in module codes.utils.data_utils) create_model_dir() (in module codes.utils) (in module codes.utils.utils) create_objective() (in module codes.tune) (in module codes.tune.optuna_fcts) create_task_list_for_surrogate() (in module codes.train) (in module codes.train.train_fcts) D DatasetError Decoder (class in codes.surrogates) degree (codes.surrogates.Polynomial attribute) denormalize() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) deriv() (codes.surrogates.ModelWrapper static method) deriv2() (codes.surrogates.ModelWrapper class method) deriv2_loss() (codes.surrogates.ModelWrapper class method) deriv_loss() (codes.surrogates.ModelWrapper class method) determine_batch_size() (in module codes.utils) (in module codes.utils.utils) device (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.LatentPoly attribute) dimension (codes.surrogates.Polynomial attribute) discard_numpy_entries() (in module codes.benchmark) (in module codes.benchmark.bench_utils) download_data() (in module codes.utils) (in module codes.utils.data_utils) DownloadProgressBar (class in codes.utils.data_utils) DummyLock (class in codes.train.train_fcts) E Encoder (class in codes.surrogates) epoch() (codes.surrogates.FullyConnected method) (codes.surrogates.MultiONet method) epoch_profile() (codes.surrogates.MultiONet method) evaluate_accuracy() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) evaluate_batchsize() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) evaluate_compute() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) evaluate_dynamic_accuracy() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) evaluate_extrapolation() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) evaluate_interpolation() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) evaluate_sparse() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) evaluate_tuning() (in module codes.tune.evaluate_tuning) evaluate_UQ() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) F fit() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) (codes.surrogates.FullyConnected method) (codes.surrogates.LatentNeuralODE method) (codes.surrogates.LatentPoly method) (codes.surrogates.MultiONet method) fit_profile() (codes.surrogates.LatentNeuralODE method) (codes.surrogates.MultiONet method) flatten_dict() (in module codes.benchmark) (in module codes.benchmark.bench_utils) format_seconds() (in module codes.benchmark) (in module codes.benchmark.bench_utils) format_time() (in module codes.benchmark) (in module codes.benchmark.bench_utils) forward() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) (codes.surrogates.BranchNet method) (codes.surrogates.Decoder method) (codes.surrogates.Encoder method) (codes.surrogates.FullyConnected method) (codes.surrogates.FullyConnectedNet method) (codes.surrogates.LatentNeuralODE method) (codes.surrogates.LatentPoly method) (codes.surrogates.ModelWrapper method) (codes.surrogates.MultiONet method) (codes.surrogates.ODE method) (codes.surrogates.Polynomial method) (codes.surrogates.TrunkNet method) FullyConnected (class in codes.surrogates) FullyConnectedNet (class in codes.surrogates) G get_activation_function() (in module codes.tune) (in module codes.tune.optuna_fcts) get_best_trials() (in module codes.tune.evaluate_tuning) get_custom_palette() (in module codes.benchmark) (in module codes.benchmark.bench_plots) get_data_subset() (in module codes.utils) (in module codes.utils.data_utils) get_model_config() (in module codes.benchmark) (in module codes.benchmark.bench_utils) get_progress_bar() (in module codes.utils) (in module codes.utils.utils) get_registered_classes() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel class method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel class method) (codes.surrogates.AbstractSurrogateModel class method) get_required_models_list() (in module codes.benchmark) (in module codes.benchmark.bench_utils) get_surrogate() (in module codes.benchmark) (in module codes.benchmark.bench_utils) I identity_loss() (codes.surrogates.ModelWrapper method) inference_time_bar_plot() (in module codes.benchmark) (in module codes.benchmark.bench_plots) int_ext_sparse() (in module codes.benchmark) (in module codes.benchmark.bench_plots) L L1 (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) l2_loss() (codes.surrogates.ModelWrapper static method) LatentNeuralODE (class in codes.surrogates) LatentPoly (class in codes.surrogates) load() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) load_and_save_config() (in module codes.utils) (in module codes.utils.utils) load_loss_history() (in module codes.tune.evaluate_tuning) load_model() (in module codes.benchmark) (in module codes.benchmark.bench_utils) load_model_test_losses() (in module codes.tune) (in module codes.tune.evaluate_study) load_study_config() (in module codes.tune) (in module codes.tune.evaluate_study) load_task_list() (in module codes.utils) (in module codes.utils.utils) load_yaml_config() (in module codes.tune) (in module codes.tune.optuna_fcts) M MAE (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) main() (in module codes.tune.evaluate_study) (in module codes.tune.evaluate_tuning) make_comparison_csv() (in module codes.benchmark) (in module codes.benchmark.bench_utils) make_description() (in module codes.utils) (in module codes.utils.utils) make_optuna_params() (in module codes.tune) (in module codes.tune.optuna_fcts) measure_inference_time() (in module codes.benchmark) (in module codes.benchmark.bench_utils) measure_memory_footprint() (in module codes.benchmark) (in module codes.benchmark.bench_utils) model (codes.surrogates.LatentPoly attribute) ModelWrapper (class in codes.surrogates) module codes codes.benchmark, [1] codes.benchmark.bench_fcts, [1] codes.benchmark.bench_plots, [1] codes.benchmark.bench_utils, [1] codes.surrogates, [1] codes.surrogates.AbstractSurrogate, [1] codes.surrogates.AbstractSurrogate.surrogates, [1] codes.surrogates.surrogate_classes codes.train, [1] codes.train.train_fcts, [1] codes.tune, [1] codes.tune.evaluate_study, [1] codes.tune.evaluate_tuning, [1] codes.tune.optuna_fcts, [1] codes.utils, [1] codes.utils.data_utils, [1] codes.utils.utils, [1] moving_average() (in module codes.tune) (in module codes.tune.evaluate_study) MultiONet (class in codes.surrogates) N n_quantities (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) n_timesteps (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) nice_print() (in module codes.utils) (in module codes.utils.utils) normalisation (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) normalize_data() (in module codes.utils) (in module codes.utils.data_utils) O ODE (class in codes.surrogates) P parallel_training() (in module codes.train) (in module codes.train.train_fcts) parse_args() (in module codes.tune.evaluate_tuning) parse_arguments() (in module codes.tune.evaluate_study) parse_for_none() (in module codes.utils.utils) plot_all_generalization_errors() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_average_errors_over_time() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_average_uncertainty_over_time() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_comparative_dynamic_correlation_heatmaps() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_comparative_error_correlation_heatmaps() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_dynamic_correlation() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_dynamic_correlation_heatmap() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_dynamic_correlation_heatmap_old() (in module codes.benchmark.bench_plots) plot_error_correlation_heatmap() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_error_correlation_heatmap_old() (in module codes.benchmark.bench_plots) plot_error_distribution_comparative() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_error_distribution_per_quantity() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_example_mode_predictions() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_example_predictions_with_uncertainty() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_generalization_error_comparison() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_generalization_errors() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_loss_comparison() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_loss_comparison_equal() (in module codes.benchmark.bench_plots) plot_loss_comparison_train_duration() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_losses() (in module codes.benchmark) (in module codes.benchmark.bench_plots) (in module codes.tune.evaluate_tuning) plot_losses_dual_axis() (in module codes.benchmark.bench_plots) plot_MAE_comparison() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_relative_errors() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_relative_errors_over_time() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_surr_losses() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_test_losses() (in module codes.tune) (in module codes.tune.evaluate_study) plot_uncertainty_confidence() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_uncertainty_over_time_comparison() (in module codes.benchmark) (in module codes.benchmark.bench_plots) plot_uncertainty_vs_errors() (in module codes.benchmark) (in module codes.benchmark.bench_plots) Polynomial (class in codes.surrogates) predict() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) prepare_data() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) (codes.surrogates.FullyConnected method) (codes.surrogates.LatentNeuralODE method) (codes.surrogates.LatentPoly method) (codes.surrogates.MultiONet method) print_data_info() (in module codes.utils.data_utils) R read_yaml_config() (in module codes.benchmark) (in module codes.utils) (in module codes.utils.utils) register() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel class method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel class method) (codes.surrogates.AbstractSurrogateModel class method) rel_errors_and_uq() (in module codes.benchmark) (in module codes.benchmark.bench_plots) release() (codes.train.train_fcts.DummyLock method) renormalize_loss_weights() (codes.surrogates.ModelWrapper method) run_benchmark() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) S save() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) save_plot() (in module codes.benchmark) (in module codes.benchmark.bench_plots) save_plot_counter() (in module codes.benchmark) (in module codes.benchmark.bench_plots) save_table_csv() (in module codes.benchmark) (in module codes.benchmark.bench_utils) save_task_list() (in module codes.utils) (in module codes.utils.utils) sequential_training() (in module codes.train) (in module codes.train.train_fcts) set_random_seeds() (in module codes.utils) (in module codes.utils.utils) setup_criterion() (codes.surrogates.MultiONet method) setup_optimizer_and_scheduler() (codes.surrogates.FullyConnected method) (codes.surrogates.MultiONet method) setup_progress_bar() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) surrogate_classes (in module codes.surrogates) T t_matrix (codes.surrogates.Polynomial attribute) tabular_comparison() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) test_loss (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) time_execution() (in module codes.utils) (in module codes.utils.utils) time_inference() (in module codes.benchmark) (in module codes.benchmark.bench_fcts) time_pruning() (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel method) (codes.surrogates.AbstractSurrogateModel method) total_loss() (codes.surrogates.ModelWrapper method) train_and_save_model() (in module codes.train) (in module codes.train.train_fcts) train_duration (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) train_loss (codes.surrogates.AbstractSurrogate.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogate.surrogates.AbstractSurrogateModel attribute) (codes.surrogates.AbstractSurrogateModel attribute) training_run() (in module codes.tune) (in module codes.tune.optuna_fcts) TrunkNet (class in codes.surrogates) U update_to() (codes.utils.data_utils.DownloadProgressBar method) W worker() (in module codes.train) (in module codes.train.train_fcts) worker_init_fn() (in module codes.utils) (in module codes.utils.utils) write_metrics_to_yaml() (in module codes.benchmark) (in module codes.benchmark.bench_utils)
