error with ChemPropRegressor

[macneves]

Hello,
I'm getting an error with this simple ChemPropRegressor example.
Could you please have a look? The permission denied error seams to be trigered by the script trying to read zero-byte files.
Thanks

Script:

from qsartuna.three_step_opt_build_merge import (
optimize,
buildconfig_best,
build_best,
build_merged,
)
from qsartuna.config import ModelMode, OptimizationDirection
from qsartuna.datareader import Dataset
from optunaz.descriptors import SmilesBasedDescriptor, SmilesFromFile

Prepare hyperparameter optimization configuration.

config = OptimizationConfig(
data=Dataset(
input_column="canonical",
response_column="molwt",
training_dataset_file="C:/Users/macne/github/QSARtuna/tests/data/DRD2/subset-50/train.csv",
),
#descriptors=[ECFP.new(), ECFP_counts.new(), MACCS_keys.new(), PathFP.new()],
descriptors=[SmilesFromFile.new()],
algorithms=[
ChemPropRegressor.new(epochs=5), #epochs=5 to ensure run finishes quickly

],
settings=OptimizationConfig.Settings(
    mode=ModelMode.REGRESSION,
    cross_validation=3,
    n_trials=100,
    direction=OptimizationDirection.MAXIMIZATION,
),

)

Run Optuna Study.

study = optimize(config, study_name="my_study")

Get the best Trial from the Study and make a Build (Training) configuration for it.

buildconfig = buildconfig_best(study)
with open("best_config.txt", "w") as f:
f.write(str(buildconfig.dict))

Build (re-Train) and save the best model.

build_best(buildconfig, "C:/Users/macne/github/QSARtuna/target/best.pkl")

Build (Train) and save the model on the merged train+test data.

build_merged(buildconfig, "C:/Users/macne/github/QSARtuna/target/merged.pkl")

Output:

[I 2025-08-03 03:07:21,913] A new study created in memory with name: my_study
[I 2025-08-03 03:07:21,913] A new study created in memory with name: study_name_0
[W 2025-08-03 03:07:22,020] Trial 0 failed with parameters: {'algorithm_name': 'ChemPropRegressor', 'ChemPropRegressor_algorithm_hash': '668a7428ff5cdb271b01c0925e8fea45', 'activation__668a7428ff5cdb271b01c0925e8fea45': <ChemPropActivation.RELU: 'ReLU'>, 'aggregation__668a7428ff5cdb271b01c0925e8fea45': <ChemPropAggregation.MEAN: 'mean'>, 'aggregation_norm__668a7428ff5cdb271b01c0925e8fea45': 100.0, 'batch_size__668a7428ff5cdb271b01c0925e8fea45': 50.0, 'depth__668a7428ff5cdb271b01c0925e8fea45': 3.0, 'dropout__668a7428ff5cdb271b01c0925e8fea45': 0.0, 'ensemble_size__668a7428ff5cdb271b01c0925e8fea45': 1, 'epochs__668a7428ff5cdb271b01c0925e8fea45': 5, 'features_generator__668a7428ff5cdb271b01c0925e8fea45': <ChemPropFeatures_Generator.NONE: 'none'>, 'ffn_hidden_size__668a7428ff5cdb271b01c0925e8fea45': 300.0, 'ffn_num_layers__668a7428ff5cdb271b01c0925e8fea45': 2.0, 'final_lr_ratio_exp__668a7428ff5cdb271b01c0925e8fea45': -4, 'hidden_size__668a7428ff5cdb271b01c0925e8fea45': 300.0, 'init_lr_ratio_exp__668a7428ff5cdb271b01c0925e8fea45': -4, 'max_lr_exp__668a7428ff5cdb271b01c0925e8fea45': -3, 'warmup_epochs_ratio__668a7428ff5cdb271b01c0925e8fea45': 0.1, 'descriptor': '{"name": "SmilesFromFile", "parameters": {}}'} because of the following error: TypeError('CV failed for alg ChemPropRegressor(name='ChemPropRegressor', parameters=ChemPropRegressor.ChemPropRegressorParameters(activation='ReLU', aggregation='mean', aggregation_norm=100.0, batch_size=50.0, depth=3.0, dropout=0.0, ensemble_size=1, epochs=5, features_generator='none', ffn_hidden_size=300.0, ffn_num_layers=2.0, final_lr_ratio_exp=-4, hidden_size=300.0, init_lr_ratio_exp=-4, max_lr_exp=-3, warmup_epochs_ratio=0.1, aux_weight_pc=100)), estimator ChemProp(activation='ReLU', aggregation='mean', aggregation_norm='100', aux_weight_pc='100', batch_size='50', dataset_type='regression', depth='3', dropout='0.0', ensemble_size='1', epochs='5', ffn_hidden_size='300', ffn_num_layers='2', final_lr_ratio_exp='-4', hidden_size='300', init_lr_ratio_exp='-4', max_lr_exp='-3', warmup_epochs_ratio='0.1', features_generator='none', seed='0', split_sizes='(0.8, 0.2, 0.0)', side_info_rfe='False', max_lr='0.001', init_lr='1.0000000000000001e-07', final_lr='1.0000000000000001e-07'): \nAll the 3 fits failed.\nIt is very likely that your model is misconfigured.\nYou can try to debug the error by setting error_score='raise'.\n\nBelow are more details about the failures:\n--------------------------------------------------------------------------------\n1 fits failed with the following error:\nTraceback (most recent call last):\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection\_validation.py", line 888, in _fit_and_score\n estimator.fit(X_train, y_train, **fit_params)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit\n pd.DataFrame(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util\_decorators.py", line 211, in wrapper\n return func(*args, **kwargs)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv\n return DataFrameRenderer(formatter).to_csv(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util\_decorators.py", line 211, in wrapper\n return func(*args, **kwargs)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv\n csv_formatter.save()\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save\n with get_handle(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle\n handle = open(\nPermissionError: [Errno 13] Permission denied: 'C:\\Users\\macne\\AppData\\Local\\Temp\\tmp7prvw7dr'\n\n--------------------------------------------------------------------------------\n1 fits failed with the following error:\nTraceback (most recent call last):\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection\_validation.py", line 888, in _fit_and_score\n estimator.fit(X_train, y_train, **fit_params)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit\n pd.DataFrame(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util\_decorators.py", line 211, in wrapper\n return func(*args, **kwargs)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv\n return DataFrameRenderer(formatter).to_csv(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util\_decorators.py", line 211, in wrapper\n return func(*args, **kwargs)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv\n csv_formatter.save()\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save\n with get_handle(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle\n handle = open(\nPermissionError: [Errno 13] Permission denied: 'C:\\Users\\macne\\AppData\\Local\\Temp\\tmpqocwl9n6'\n\n--------------------------------------------------------------------------------\n1 fits failed with the following error:\nTraceback (most recent call last):\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection\_validation.py", line 888, in _fit_and_score\n estimator.fit(X_train, y_train, **fit_params)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit\n pd.DataFrame(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util\_decorators.py", line 211, in wrapper\n return func(*args, **kwargs)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv\n return DataFrameRenderer(formatter).to_csv(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util\_decorators.py", line 211, in wrapper\n return func(*args, **kwargs)\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv\n csv_formatter.save()\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save\n with get_handle(\n File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle\n handle = open(\nPermissionError: [Errno 13] Permission denied: 'C:\\Users\\macne\\AppData\\Local\\Temp\\tmp3tpnrqrs'\n').
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\objective.py", line 210, in call
scores = sklearn.model_selection.cross_validate(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\utils_param_validation.py", line 213, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 443, in cross_validate
_warn_or_raise_about_fit_failures(results, error_score)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 529, in _warn_or_raise_about_fit_failures
raise ValueError(all_fits_failed_message)
ValueError:
All the 3 fits failed.
It is very likely that your model is misconfigured.
You can try to debug the error by setting error_score='raise'.

Below are more details about the failures:

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmp7prvw7dr'

---

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmpqocwl9n6'

---

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmp3tpnrqrs'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optuna\study_optimize.py", line 201, in _run_trial
value_or_values = func(trial)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\objective.py", line 220, in call
raise TypeError(
TypeError: CV failed for alg ChemPropRegressor(name='ChemPropRegressor', parameters=ChemPropRegressor.ChemPropRegressorParameters(activation='ReLU', aggregation='mean', aggregation_norm=100.0, batch_size=50.0, depth=3.0, dropout=0.0, ensemble_size=1, epochs=5, features_generator='none', ffn_hidden_size=300.0, ffn_num_layers=2.0, final_lr_ratio_exp=-4, hidden_size=300.0, init_lr_ratio_exp=-4, max_lr_exp=-3, warmup_epochs_ratio=0.1, aux_weight_pc=100)), estimator ChemProp(activation='ReLU', aggregation='mean', aggregation_norm='100', aux_weight_pc='100', batch_size='50', dataset_type='regression', depth='3', dropout='0.0', ensemble_size='1', epochs='5', ffn_hidden_size='300', ffn_num_layers='2', final_lr_ratio_exp='-4', hidden_size='300', init_lr_ratio_exp='-4', max_lr_exp='-3', warmup_epochs_ratio='0.1', features_generator='none', seed='0', split_sizes='(0.8, 0.2, 0.0)', side_info_rfe='False', max_lr='0.001', init_lr='1.0000000000000001e-07', final_lr='1.0000000000000001e-07'):
All the 3 fits failed.
It is very likely that your model is misconfigured.
You can try to debug the error by setting error_score='raise'.

Below are more details about the failures:

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmp7prvw7dr'

---

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmpqocwl9n6'

---

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmp3tpnrqrs'

[W 2025-08-03 03:07:22,026] Trial 0 failed with value None.

ValueError Traceback (most recent call last)
File ~\anaconda3\envs\qsartuna\lib\site-packages\optunaz\objective.py:210, in Objective.call(self, trial)
209 try:
--> 210 scores = sklearn.model_selection.cross_validate(
211 estimator=estimator,
212 X=X,
213 y=train_y,
214 n_jobs=n_jobs,
215 cv=cv,
216 scoring=scoring,
217 return_train_score=True,
218 )
219 except (TypeError, ValueError) as e:

File ~\anaconda3\envs\qsartuna\lib\site-packages\sklearn\utils_param_validation.py:213, in validate_params..decorator..wrapper(*args, **kwargs)
208 with config_context(
209 skip_parameter_validation=(
210 prefer_skip_nested_validation or global_skip_validation
211 )
212 ):
--> 213 return func(*args, **kwargs)
214 except InvalidParameterError as e:
215 # When the function is just a wrapper around an estimator, we allow
216 # the function to delegate validation to the estimator, but we replace
217 # the name of the estimator by the name of the function in the error
218 # message to avoid confusion.

File ~\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py:443, in cross_validate(estimator, X, y, groups, scoring, cv, n_jobs, verbose, fit_params, params, pre_dispatch, return_train_score, return_estimator, return_indices, error_score)
423 results = parallel(
424 delayed(_fit_and_score)(
425 clone(estimator),
(...)
440 for train, test in indices
441 )
--> 443 _warn_or_raise_about_fit_failures(results, error_score)
445 # For callable scoring, the return type is only know after calling. If the
446 # return type is a dictionary, the error scores can now be inserted with
447 # the correct key.

File ~\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py:529, in _warn_or_raise_about_fit_failures(results, error_score)
523 all_fits_failed_message = (
524 f"\nAll the {num_fits} fits failed.\n"
525 "It is very likely that your model is misconfigured.\n"
526 "You can try to debug the error by setting error_score='raise'.\n\n"
527 f"Below are more details about the failures:\n{fit_errors_summary}"
528 )
--> 529 raise ValueError(all_fits_failed_message)
531 else:

ValueError:
All the 3 fits failed.
It is very likely that your model is misconfigured.
You can try to debug the error by setting error_score='raise'.

Below are more details about the failures:

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmp7prvw7dr'

---

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmpqocwl9n6'

---

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmp3tpnrqrs'

During handling of the above exception, another exception occurred:

TypeError Traceback (most recent call last)
Cell In[12], line 33
12 config = OptimizationConfig(
13 data=Dataset(
14 input_column="canonical",
(...)
29 ),
30 )
32 # Run Optuna Study.
---> 33 study = optimize(config, study_name="my_study")
35 # Get the best Trial from the Study and make a Build (Training) configuration for it.
36 buildconfig = buildconfig_best(study)

File ~\anaconda3\envs\qsartuna\lib\site-packages\optunaz\three_step_opt_build_merge.py:222, in optimize(optconfig, study_name)
214 for cfg_idx, cfg in enumerate(split_optimize(optconfig)):
215 sub_objective = Objective(
216 optconfig=cfg,
217 train_smiles=train_smiles,
(...)
220 cache=optconfig.cache,
221 )
--> 222 study = run_study(
223 cfg,
224 f"study_name{cfg_idx}",
225 sub_objective,
226 n_startup_trials,
227 n_trials,
228 random_seed,
229 storage=False,
230 trial_number_offset=trial_number_offset,
231 )
232 # manually set the distributions to avoid dynamic subspace error
233 for st_idx, st in enumerate(study.get_trials(deepcopy=False)):

File ~\anaconda3\envs\qsartuna\lib\site-packages\optunaz\three_step_opt_build_merge.py:170, in run_study(optconfig, study_name, objective, n_startup_trials, n_trials, seed, storage, trial_number_offset)
165 study.enqueue_trial(sensible_default)
166 logging.info(
167 f"Enqueued ChemProp manual trial with sensible defaults: {sensible_default}"
168 )
--> 170 study.optimize(
171 objective,
172 n_trials=n_trials,
173 callbacks=callbacks,
174 )
176 # NB: A master_study will have 0 trials, otherwise we ensure that any trials ran
177 if n_trials != 0:

File ~\anaconda3\envs\qsartuna\lib\site-packages\optuna\study\study.py:489, in Study.optimize(self, func, n_trials, timeout, n_jobs, catch, callbacks, gc_after_trial, show_progress_bar)
387 def optimize(
388 self,
389 func: ObjectiveFuncType,
(...)
396 show_progress_bar: bool = False,
397 ) -> None:
398 """Optimize an objective function.
399
400 Optimization is done by choosing a suitable set of hyperparameter values from a given
(...)
487 If nested invocation of this method occurs.
488 """
--> 489 _optimize(
490 study=self,
491 func=func,
492 n_trials=n_trials,
493 timeout=timeout,
494 n_jobs=n_jobs,
495 catch=tuple(catch) if isinstance(catch, Iterable) else (catch,),
496 callbacks=callbacks,
497 gc_after_trial=gc_after_trial,
498 show_progress_bar=show_progress_bar,
499 )

File ~\anaconda3\envs\qsartuna\lib\site-packages\optuna\study_optimize.py:64, in _optimize(study, func, n_trials, timeout, n_jobs, catch, callbacks, gc_after_trial, show_progress_bar)
62 try:
63 if n_jobs == 1:
---> 64 _optimize_sequential(
65 study,
66 func,
67 n_trials,
68 timeout,
69 catch,
70 callbacks,
71 gc_after_trial,
72 reseed_sampler_rng=False,
73 time_start=None,
74 progress_bar=progress_bar,
75 )
76 else:
77 if n_jobs == -1:

File ~\anaconda3\envs\qsartuna\lib\site-packages\optuna\study_optimize.py:161, in _optimize_sequential(study, func, n_trials, timeout, catch, callbacks, gc_after_trial, reseed_sampler_rng, time_start, progress_bar)
158 break
160 try:
--> 161 frozen_trial = _run_trial(study, func, catch)
162 finally:
163 # The following line mitigates memory problems that can be occurred in some
164 # environments (e.g., services that use computing containers such as GitHub Actions).
165 # Please refer to the following PR for further details:
166 # optuna/optuna#325.
167 if gc_after_trial:

File ~\anaconda3\envs\qsartuna\lib\site-packages\optuna\study_optimize.py:253, in _run_trial(study, func, catch)
246 assert False, "Should not reach."
248 if (
249 frozen_trial.state == TrialState.FAIL
250 and func_err is not None
251 and not isinstance(func_err, catch)
252 ):
--> 253 raise func_err
254 return frozen_trial

File ~\anaconda3\envs\qsartuna\lib\site-packages\optuna\study_optimize.py:201, in _run_trial(study, func, catch)
199 with get_heartbeat_thread(trial._trial_id, study._storage):
200 try:
--> 201 value_or_values = func(trial)
202 except exceptions.TrialPruned as e:
203 # TODO(mamu): Handle multi-objective cases.
204 state = TrialState.PRUNED

File ~\anaconda3\envs\qsartuna\lib\site-packages\optunaz\objective.py:220, in Objective.call(self, trial)
210 scores = sklearn.model_selection.cross_validate(
211 estimator=estimator,
212 X=X,
(...)
217 return_train_score=True,
218 )
219 except (TypeError, ValueError) as e:
--> 220 raise TypeError(
221 f"CV failed for alg {build_alg}, estimator {estimator}: {e}"
222 )
224 # Add attributes to the trial to be accessed later.
225 train_scores = {k: scores["train_" + k].tolist() for k in scoring}

TypeError: CV failed for alg ChemPropRegressor(name='ChemPropRegressor', parameters=ChemPropRegressor.ChemPropRegressorParameters(activation='ReLU', aggregation='mean', aggregation_norm=100.0, batch_size=50.0, depth=3.0, dropout=0.0, ensemble_size=1, epochs=5, features_generator='none', ffn_hidden_size=300.0, ffn_num_layers=2.0, final_lr_ratio_exp=-4, hidden_size=300.0, init_lr_ratio_exp=-4, max_lr_exp=-3, warmup_epochs_ratio=0.1, aux_weight_pc=100)), estimator ChemProp(activation='ReLU', aggregation='mean', aggregation_norm='100', aux_weight_pc='100', batch_size='50', dataset_type='regression', depth='3', dropout='0.0', ensemble_size='1', epochs='5', ffn_hidden_size='300', ffn_num_layers='2', final_lr_ratio_exp='-4', hidden_size='300', init_lr_ratio_exp='-4', max_lr_exp='-3', warmup_epochs_ratio='0.1', features_generator='none', seed='0', split_sizes='(0.8, 0.2, 0.0)', side_info_rfe='False', max_lr='0.001', init_lr='1.0000000000000001e-07', final_lr='1.0000000000000001e-07'):
All the 3 fits failed.
It is very likely that your model is misconfigured.
You can try to debug the error by setting error_score='raise'.

Below are more details about the failures:

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmp7prvw7dr'

---

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmpqocwl9n6'

---

1 fits failed with the following error:
Traceback (most recent call last):
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\sklearn\model_selection_validation.py", line 888, in _fit_and_score
estimator.fit(X_train, y_train, **fit_params)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\optunaz\algorithms\chem_prop.py", line 324, in fit
pd.DataFrame(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\core\generic.py", line 3720, in to_csv
return DataFrameRenderer(formatter).to_csv(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\util_decorators.py", line 211, in wrapper
return func(*args, **kwargs)
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\format.py", line 1189, in to_csv
csv_formatter.save()
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\formats\csvs.py", line 241, in save
with get_handle(
File "C:\Users\macne\anaconda3\envs\qsartuna\lib\site-packages\pandas\io\common.py", line 856, in get_handle
handle = open(
PermissionError: [Errno 13] Permission denied: 'C:\Users\macne\AppData\Local\Temp\tmp3tpnrqrs'