carate
latest
Installing CARATE
Run CARATE as a container
Minimal Configuration
Analysing the raw data
Publication - Introducing CARATE: Finally Speaking Chemistry
carate
Index
Index
B
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C
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D
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E
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F
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G
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L
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M
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N
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P
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R
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S
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T
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U
B
basic_layout() (carate.logging.metrics_logger.MetricsLogger method)
C
carate
module
carate.cli
module
carate.cli.automate
module
carate.config_adapter
module
carate.config_adapter.config
module
carate.default_interface
module
carate.evaluation
module
carate.evaluation.base
module
carate.evaluation.classification
module
carate.evaluation.classification_whole_dataset
module
carate.evaluation.regression
module
carate.loader
module
carate.loader.load_data
module
carate.logging
module
carate.logging.metrics_logger
module
carate.main
module
carate.models
module
carate.models.base_model
module
carate.models.cc_classification
module
carate.models.cc_regression
module
carate.models.cgc_classification
module
carate.models.cgc_classification_jax
module
carate.models.cgc_regression
module
carate.models.cgc_regression_jax
module
carate.models.g_classification
module
carate.models.g_regression
module
carate.models.gatv2_classification
module
carate.models.gatv2_regression
module
carate.models.gcc_classification
module
carate.models.gcc_regression
module
carate.models.graph_transformer_classification
module
carate.models.graph_transformer_regression
module
carate.optimizer
module
carate.optimizer.optimizer
module
carate.plotting
module
carate.plotting.base_plots
module
carate.plotting.multi_run
module
carate.runner
module
carate.runner.run
module
carate.statistics
module
carate.statistics.analysis
module
carate.utils
module
carate.utils.convert_to_json
module
carate.utils.model_files
module
carate.utils.training_result_parser
module
ClassificationEvaluation (class in carate.evaluation.classification)
close_logger() (carate.logging.metrics_logger.MetricsLogger method)
Config (class in carate.config_adapter.config)
ConfigInitializer (class in carate.config_adapter.config)
convert_py_to_json() (in module carate.utils.convert_to_json)
cv() (carate.evaluation.base.Evaluation method)
(carate.evaluation.regression.RegressionEvaluation method)
D
DataSet (carate.loader.load_data.StandardDatasetMoleculeNet attribute)
(carate.loader.load_data.StandardDatasetTUDataset attribute)
(carate.loader.load_data.StandardPytorchGeometricDataset attribute)
DatasetObject (class in carate.loader.load_data)
DefaultObject (class in carate.default_interface)
E
Evaluation (class in carate.evaluation.base)
EvaluationMap (in module carate.config_adapter.config)
F
forward() (carate.models.base_model.Model method)
(carate.models.cc_classification.Net method)
(carate.models.cc_regression.Net method)
(carate.models.cgc_classification.Net method)
(carate.models.cgc_regression.Net method)
(carate.models.g_classification.Net method)
(carate.models.g_regression.Net method)
(carate.models.gatv2_classification.Net method)
(carate.models.gatv2_regression.Net method)
(carate.models.gcc_classification.Net method)
(carate.models.gcc_regression.Net method)
(carate.models.graph_transformer_classification.Net method)
(carate.models.graph_transformer_regression.Net method)
from_file() (carate.config_adapter.config.ConfigInitializer class method)
(carate.runner.run.RunInitializer class method)
from_json() (carate.config_adapter.config.ConfigInitializer class method)
(carate.runner.run.RunInitializer class method)
G
get_accuracy() (in module carate.utils.training_result_parser)
get_auc() (in module carate.utils.training_result_parser)
get_avg() (in module carate.statistics.analysis)
get_latest_checkpoint() (in module carate.utils.model_files)
get_loss_json() (in module carate.utils.training_result_parser)
get_max() (in module carate.statistics.analysis)
get_max_average() (in module carate.statistics.analysis)
get_min() (in module carate.statistics.analysis)
get_min_average() (in module carate.statistics.analysis)
get_min_max_avg_cv_run() (in module carate.statistics.analysis)
get_optimizer() (in module carate.optimizer.optimizer)
get_stacked_list() (in module carate.statistics.analysis)
L
load_data() (carate.loader.load_data.DatasetObject class method)
(carate.loader.load_data.StandardPytorchGeometricDataset method)
load_model() (in module carate.utils.model_files)
load_model_checkpoint() (carate.evaluation.base.Evaluation method)
load_model_parameters() (in module carate.utils.model_files)
load_model_training_checkpoint() (in module carate.utils.model_files)
load_result_json() (in module carate.statistics.analysis)
load_result_json_old_format() (in module carate.plotting.base_plots)
load_training_from_json_file() (in module carate.utils.training_result_parser)
log() (carate.logging.metrics_logger.MetricsLogger method)
M
make_split() (carate.loader.load_data.StandardPytorchGeometricDataset method)
MetricsLogger (class in carate.logging.metrics_logger)
Model (class in carate.models.base_model)
ModelMap (in module carate.config_adapter.config)
module
carate
carate.cli
carate.cli.automate
carate.config_adapter
carate.config_adapter.config
carate.default_interface
carate.evaluation
carate.evaluation.base
carate.evaluation.classification
carate.evaluation.classification_whole_dataset
carate.evaluation.regression
carate.loader
carate.loader.load_data
carate.logging
carate.logging.metrics_logger
carate.main
carate.models
carate.models.base_model
carate.models.cc_classification
carate.models.cc_regression
carate.models.cgc_classification
carate.models.cgc_classification_jax
carate.models.cgc_regression
carate.models.cgc_regression_jax
carate.models.g_classification
carate.models.g_regression
carate.models.gatv2_classification
carate.models.gatv2_regression
carate.models.gcc_classification
carate.models.gcc_regression
carate.models.graph_transformer_classification
carate.models.graph_transformer_regression
carate.optimizer
carate.optimizer.optimizer
carate.plotting
carate.plotting.base_plots
carate.plotting.multi_run
carate.runner
carate.runner.run
carate.statistics
carate.statistics.analysis
carate.utils
carate.utils.convert_to_json
carate.utils.model_files
carate.utils.training_result_parser
N
name (carate.evaluation.base.Evaluation attribute)
Net (class in carate.models.cc_classification)
(class in carate.models.cc_regression)
(class in carate.models.cgc_classification)
(class in carate.models.cgc_regression)
(class in carate.models.g_classification)
(class in carate.models.g_regression)
(class in carate.models.gatv2_classification)
(class in carate.models.gatv2_regression)
(class in carate.models.gcc_classification)
(class in carate.models.gcc_regression)
(class in carate.models.graph_transformer_classification)
(class in carate.models.graph_transformer_regression)
P
parse_min_max_avg() (in module carate.plotting.base_plots)
parse_old_file_format_for_plot() (in module carate.plotting.base_plots)
ploat_range_band_multi_val() (in module carate.plotting.multi_run)
plot_all_runs_in_dir() (in module carate.plotting.multi_run)
plot_range_band_multi() (in module carate.plotting.base_plots)
plot_range_band_multi_run() (in module carate.plotting.multi_run)
plot_range_band_single() (in module carate.plotting.base_plots)
plot_range_fill() (in module carate.plotting.base_plots)
plot_trajectory_single_algorithm() (in module carate.plotting.base_plots)
prepare_plot_multi() (in module carate.plotting.multi_run)
R
read_file() (in module carate.utils.convert_to_json)
RegressionEvaluation (class in carate.evaluation.regression)
Run (class in carate.runner.run)
run() (carate.runner.run.Run method)
RunInitializer (class in carate.runner.run)
S
sanitize_raw_py() (in module carate.utils.convert_to_json)
save_model() (in module carate.utils.model_files)
save_model_checkpoint() (carate.evaluation.base.Evaluation method)
save_model_parameters() (in module carate.utils.model_files)
save_model_training_checkpoint() (in module carate.utils.model_files)
save_publication_graphic() (in module carate.plotting.base_plots)
save_result() (carate.evaluation.base.Evaluation method)
save_whole_checkpoint() (carate.evaluation.base.Evaluation method)
StandardDatasetMoleculeNet (class in carate.loader.load_data)
StandardDatasetTUDataset (class in carate.loader.load_data)
StandardPytorchGeometricDataset (class in carate.loader.load_data)
start_run() (in module carate.cli.automate)
T
test() (carate.evaluation.base.Evaluation method)
(carate.evaluation.regression.RegressionEvaluation method)
train() (carate.evaluation.base.Evaluation method)
(carate.evaluation.regression.RegressionEvaluation method)
train_whole_directory() (in module carate.cli.automate)
U
unpack_run() (in module carate.statistics.analysis)