def run_task(self, fw_spec):
# Read data from fw_spec
pipe_config_dict = fw_spec["pipe_config"]
target = fw_spec["target"]
data_file = fw_spec["data_file"]
learner_name = pipe_config_dict["learner_name"]
learner_kwargs = pipe_config_dict["learner_kwargs"]
reducer_kwargs = pipe_config_dict["reducer_kwargs"]
cleaner_kwargs = pipe_config_dict["cleaner_kwargs"]
autofeaturizer_kwargs = pipe_config_dict["autofeaturizer_kwargs"]
# Modify data_file based on computing resource
data_dir = os.environ["AMM_DATASET_DIR"]
data_file = os.path.join(data_dir, data_file)
# Modify save_dir based on computing resource
bench_dir = os.environ["AMM_SINGLE_FIT_DIR"]
base_save_dir = fw_spec["base_save_dir"]
base_save_dir = os.path.join(bench_dir, base_save_dir)
if not os.path.exists(base_save_dir):
os.makedirs(base_save_dir)
# Set up pipeline config
if learner_name == "TPOTAdaptor":
learner = TPOTAdaptor(**learner_kwargs)
elif learner_name == "rf":
warnings.warn(
"Learner kwargs passed into RF regressor/classifiers bc. rf being used."
)
learner = SinglePipelineAdaptor(
regressor=RandomForestRegressor(**learner_kwargs),
classifier=RandomForestClassifier(**learner_kwargs),
)
else:
raise ValueError("{} not supported yet!" "".format(learner_name))
pipe_config = {
"learner": learner,
"reducer": FeatureReducer(**reducer_kwargs),
"cleaner": DataCleaner(**cleaner_kwargs),
"autofeaturizer": AutoFeaturizer(**autofeaturizer_kwargs),
}
pipe = MatPipe(**pipe_config)
# Set up dataset
# Dataset should already be set up correctly as json beforehand.
# this includes targets being converted to classification, removing
# extra columns, having the names of featurization cols set to the
# same as the matpipe config, etc.
df = load_dataframe_from_json(data_file)
pipe.fit(df, target)
pipe.save(os.path.join(base_save_dir, "pipe.p"))
def get_preset_config(preset: str = 'express', **powerups) -> dict:
"""
Preset configs for MatPipe.
USER:
"******": Used for making production predictions and benchmarks.
Balances accuracy and timeliness.
"heavy" - When high accuracy is required, and you have access to
(very) powerful computing resources. May be buggier and more difficult
to run than production.
"express" - Good for quick benchmarks with moderate accuracy.
"express_single" - Same as express but uses XGB trees as single models
instead of automl TPOT. Good for even more express results.
DEBUG:
"debug" - Debugging with automl enabled.
"debug_single" - Debugging with a single model.
Args:
preset (str): The name of the preset config you'd like to use.
**powerups: Various modifications as kwargs.
cache_src (str): A file path. If specified, Autofeaturizer will use
feature caching with a file stored at this location. See
Autofeaturizer's cache_src argument for more information.
Returns:
(dict) The desired preset config.
"""
caching_kwargs = {"cache_src": powerups.get("cache_src", None)}
if preset == "production":
production_config = {
"learner": TPOTAdaptor(max_time_mins=720, max_eval_time_mins=20),
"reducer": FeatureReducer(reducers=('pca', )),
"autofeaturizer": AutoFeaturizer(preset="best", **caching_kwargs),
"cleaner": DataCleaner()
}
return production_config
elif preset == "heavy":
heavy_config = {
"learner": TPOTAdaptor(max_time_mins=1440),
"reducer": FeatureReducer(reducers=("corr", "rebate")),
"autofeaturizer": AutoFeaturizer(preset="all", **caching_kwargs),
"cleaner": DataCleaner()
}
return heavy_config
elif preset == "express":
express_config = {
"learner": TPOTAdaptor(max_time_mins=60, population_size=20),
"reducer": FeatureReducer(reducers=('corr', )),
"autofeaturizer": AutoFeaturizer(preset="fast", **caching_kwargs),
"cleaner": DataCleaner()
}
return express_config
elif preset == "express_single":
xgb_kwargs = {"n_estimators": 300, "max_depth": 3, "n_jobs": -1}
express_config = {
"learner":
SinglePipelineAdaptor(regressor=XGBRegressor(**xgb_kwargs),
classifier=XGBClassifier(**xgb_kwargs)),
"reducer":
FeatureReducer(reducers=('corr', )),
"autofeaturizer":
AutoFeaturizer(preset="fast", **caching_kwargs),
"cleaner":
DataCleaner()
}
return express_config
elif preset == "debug":
debug_config = {
"learner":
TPOTAdaptor(max_time_mins=2,
max_eval_time_mins=1,
population_size=10),
"reducer":
FeatureReducer(reducers=('corr', 'tree')),
"autofeaturizer":
AutoFeaturizer(preset="fast", **caching_kwargs),
"cleaner":
DataCleaner()
}
return debug_config
elif preset == "debug_single":
rf_kwargs = {"n_estimators": 10, "n_jobs": -1}
debug_single_config = {
"learner":
SinglePipelineAdaptor(
classifier=RandomForestClassifier(**rf_kwargs),
regressor=RandomForestRegressor(**rf_kwargs)),
"reducer":
FeatureReducer(reducers=('corr', )),
"autofeaturizer":
AutoFeaturizer(preset="fast", **caching_kwargs),
"cleaner":
DataCleaner()
}
return debug_single_config
else:
raise ValueError("{} unknown preset.".format(preset))
def get_preset_config(preset: str = "express", **powerups) -> dict:
"""
Preset configs for MatPipe.
USER:
"******" - Good for quick benchmarks with moderate accuracy.
"express_single" - Same as express but uses XGB trees as single models
instead of automl TPOT. Good for even more express results.
"production": Used for making production predictions and benchmarks.
Balances accuracy and timeliness.
"heavy" - When high accuracy is required, and you have access to
(very) powerful computing resources. May be buggier and more difficult
to run than production.
DEBUG:
"debug" - Debugging with automl enabled.
"debug_single" - Debugging with a single model.
Args:
preset (str): The name of the preset config you'd like to use.
**powerups: Various modifications as kwargs.
cache_src (str): A file path. If specified, Autofeaturizer will use
feature caching with a file stored at this location. See
Autofeaturizer's cache_src argument for more information.
n_jobs (int): The number of parallel process to use when running.
Particularly important for AutoFeaturixer and TPOTAdaptor.
Returns:
(dict) The desired preset config.
"""
caching_kwargs = {"cache_src": powerups.get("cache_src", None)}
n_jobs_kwargs = {"n_jobs": powerups.get("n_jobs", os.cpu_count())}
if preset not in get_available_presets():
raise ValueError("{} unknown preset.".format(preset))
elif preset == "production":
config = {
"learner":
TPOTAdaptor(max_time_mins=1440,
max_eval_time_mins=20,
**n_jobs_kwargs),
"reducer":
FeatureReducer(reducers=("corr", "tree"),
tree_importance_percentile=0.99),
"autofeaturizer":
AutoFeaturizer(preset="express", **caching_kwargs,
**n_jobs_kwargs),
"cleaner":
DataCleaner(),
}
elif preset == "heavy":
config = {
"learner":
TPOTAdaptor(max_time_mins=2880, **n_jobs_kwargs),
"reducer":
FeatureReducer(reducers=("corr", "rebate")),
"autofeaturizer":
AutoFeaturizer(preset="heavy", **caching_kwargs, **n_jobs_kwargs),
"cleaner":
DataCleaner(),
}
elif preset == "express":
config = {
"learner":
TPOTAdaptor(max_time_mins=60, population_size=20, **n_jobs_kwargs),
"reducer":
FeatureReducer(reducers=("corr", "tree"),
tree_importance_percentile=0.99),
"autofeaturizer":
AutoFeaturizer(preset="express", **caching_kwargs,
**n_jobs_kwargs),
"cleaner":
DataCleaner(),
}
elif preset == "express_single":
xgb_kwargs = {
"n_estimators": 300,
"max_depth": 3,
"n_jobs": n_jobs_kwargs
}
config = {
"learner":
SinglePipelineAdaptor(
regressor=XGBRegressor(**xgb_kwargs),
classifier=XGBClassifier(**xgb_kwargs),
),
"reducer":
FeatureReducer(reducers=("corr", )),
"autofeaturizer":
AutoFeaturizer(preset="express", **caching_kwargs,
**n_jobs_kwargs),
"cleaner":
DataCleaner(),
}
elif preset == "debug":
if "n_jobs" not in powerups:
n_jobs_kwargs["n_jobs"] = 2
config = {
"learner":
TPOTAdaptor(max_time_mins=1,
max_eval_time_mins=1,
population_size=10,
**n_jobs_kwargs),
"reducer":
FeatureReducer(reducers=("corr", "tree")),
"autofeaturizer":
AutoFeaturizer(preset="debug", **caching_kwargs, **n_jobs_kwargs),
"cleaner":
DataCleaner(),
}
elif preset == "debug_single":
rf_kwargs = {"n_estimators": 10, "n_jobs": n_jobs_kwargs["n_jobs"]}
config = {
"learner":
SinglePipelineAdaptor(
classifier=RandomForestClassifier(**rf_kwargs),
regressor=RandomForestRegressor(**rf_kwargs),
),
"reducer":
FeatureReducer(reducers=("corr", )),
"autofeaturizer":
AutoFeaturizer(preset="debug", **caching_kwargs, **n_jobs_kwargs),
"cleaner":
DataCleaner(),
}
return config
sum(r2_scores) / len(r2_scores)))
sleep(1)
# COMPARE TO MATBENCH
df = load_tehrani_superhard_mat(data="basic_descriptors")
df = df.drop(["formula", "material_id", "shear_modulus", "initial_structure"],
axis=1)
traindf = df.iloc[:floor(.8 * len(df))]
testdf = df.iloc[floor(.8 * len(df)):]
target = "bulk_modulus"
# Get top-level transformers
autofeater = AutoFeaturizer()
cleaner = DataCleaner()
reducer = FeatureReducer()
learner = TPOTAdaptor("regression", max_time_mins=5)
# Fit transformers on training data
traindf = autofeater.fit_transform(traindf, target)
traindf = cleaner.fit_transform(traindf, target)
traindf = reducer.fit_transform(traindf, target)
learner.fit(traindf, target)
# Apply the same transformations to the testing data
testdf = autofeater.transform(testdf, target)
testdf = cleaner.transform(testdf, target)
testdf = reducer.transform(testdf, target)
testdf = learner.predict(testdf, target) #predict validation data
print(testdf)
def run_task(self, fw_spec):
# Read data from fw_spec
pipe_config_dict = fw_spec["pipe_config"]
fold = fw_spec["fold"]
kfold_config = fw_spec["kfold_config"]
target = fw_spec["target"]
data_pickle = fw_spec["data_pickle"]
clf_pos_label = fw_spec["clf_pos_label"]
problem_type = fw_spec["problem_type"]
learner_name = pipe_config_dict["learner_name"]
cache = fw_spec["cache"]
learner_kwargs = pipe_config_dict["learner_kwargs"]
reducer_kwargs = pipe_config_dict["reducer_kwargs"]
cleaner_kwargs = pipe_config_dict["cleaner_kwargs"]
autofeaturizer_kwargs = pipe_config_dict["autofeaturizer_kwargs"]
# Modify data_pickle based on computing resource
data_dir = os.environ['AMM_DATASET_DIR']
data_file = os.path.join(data_dir, data_pickle)
# Modify save_dir based on computing resource
bench_dir = os.environ['AMM_BENCH_DIR']
base_save_dir = fw_spec["base_save_dir"]
base_save_dir = os.path.join(bench_dir, base_save_dir)
save_dir = fw_spec.pop("save_dir")
save_dir = os.path.join(base_save_dir, save_dir)
if not os.path.exists(save_dir):
os.makedirs(save_dir)
from multiprocessing import cpu_count
ont = os.environ.get("OMP_NUM_THREADS", None)
print("Number of omp threads: {}".format(ont))
print("Number of cpus: {}".format(cpu_count()))
# n_jobs = int(cpu_count()/2)
# print("Setting number of featurization jobs to: {}".format(n_jobs))
# autofeaturizer_kwargs["n_jobs"] = n_jobs
# learner_kwargs["verbosity"] = 3
# Set up pipeline config
if learner_name == "TPOTAdaptor":
learner = TPOTAdaptor(**learner_kwargs)
elif learner_name == "rf":
warnings.warn(
"Learner kwargs passed into RF regressor/classifiers bc. rf being used."
)
learner = SinglePipelineAdaptor(
regressor=RandomForestRegressor(**learner_kwargs),
classifier=RandomForestClassifier(**learner_kwargs))
else:
raise ValueError("{} not supported by RunPipe yet!"
"".format(learner_name))
if cache:
autofeaturizer_kwargs["cache_src"] = os.path.join(
base_save_dir, "features.json")
pipe_config = {
"learner": learner,
"reducer": FeatureReducer(**reducer_kwargs),
"cleaner": DataCleaner(**cleaner_kwargs),
"autofeaturizer": AutoFeaturizer(**autofeaturizer_kwargs)
}
logger = initialize_logger(AMM_LOGGER_BASENAME, filepath=save_dir)
pipe = MatPipe(**pipe_config, logger=logger)
# Set up dataset
# Dataset should already be set up correctly as pickle beforehand.
# this includes targets being converted to classification, removing
# extra columns, having the names of featurization cols set to the
# same as the matpipe config, etc.
df = pd.read_pickle(data_file)
# Check other parameters that would otherwise not be checked until after
# benchmarking, hopefully saves some errors at the end during scoring.
if problem_type not in [AMM_CLF_NAME, AMM_REG_NAME]:
raise ValueError("Problem must be either classification or "
"regression.")
elif problem_type == AMM_CLF_NAME:
if not isinstance(clf_pos_label, (str, bool)):
raise TypeError(
"The classification positive label should be a "
"string, or bool not {}."
"".format(type(clf_pos_label)))
elif clf_pos_label not in df[target]:
raise ValueError("The classification positive label should be"
"present in the target column.")
elif len(df[target].unique()) > 2:
raise ValueError("Only binary classification scoring available"
"at this time.")
# Set up testing scheme
if problem_type == AMM_REG_NAME:
kfold = KFold(**kfold_config)
else:
kfold = StratifiedKFold(**kfold_config)
if fold >= kfold.n_splits:
raise ValueError("{} is out of range for KFold with n_splits="
"{}".format(fold, kfold))
# Run the benchmark
t1 = time.time()
results = pipe.benchmark(df,
target,
kfold,
fold_subset=[fold],
cache=True)
result_df = results[0]
elapsed_time = time.time() - t1
# Save everything
pipe.save(os.path.join(save_dir, "pipe.p"))
pipe.digest(os.path.join(save_dir, "digest.txt"))
result_df.to_csv(os.path.join(save_dir, "test_df.csv"))
pipe.post_fit_df.to_csv(os.path.join(save_dir, "fitted_df.csv"))
# Evaluate model
true = result_df[target]
test = result_df[target + " predicted"]
pass_to_storage = {}
if problem_type == AMM_REG_NAME:
pass_to_storage["r2"] = r2_score(true, test)
pass_to_storage["mae"] = mean_absolute_error(true, test)
pass_to_storage['rmse'] = sqrt(mean_squared_error(true, test))
elif problem_type == AMM_CLF_NAME:
pass_to_storage["f1"] = f1_score(true,
test,
pos_label=clf_pos_label)
pass_to_storage["roc_auc"] = roc_auc_score(true, test)
pass_to_storage["accuracy"] = accuracy_score(true, test)
else:
raise ValueError("Scoring method for problem type {} not supported"
"".format(problem_type))
# Extract important details for storage
try:
# TPOT Adaptor
best_pipeline = [
str(step) for step in pipe.learner.best_pipeline.steps
]
except AttributeError:
best_pipeline = str(pipe.learner.best_pipeline)
features = pipe.learner.features
n_features = len(features)
fold_orig = list(kfold.split(df, y=df[target]))[fold]
n_samples_train_original = len(fold_orig[0])
n_samples_test_original = len(fold_orig[1])
pass_to_storage.update({
"target": target,
"best_pipeline": best_pipeline,
"elapsed_time": elapsed_time,
"features": features,
"n_features": n_features,
"n_test_samples_original": n_samples_test_original,
"n_train_samples_original": n_samples_train_original,
"n_train_samples": len(pipe.post_fit_df),
"n_test_samples": len(test),
"test_sample_frac_retained": len(test) / n_samples_test_original,
"completion_time": datetime.datetime.now(),
"base_save_dir": base_save_dir,
"save_dir": save_dir
})
fw_spec.update(pass_to_storage)
import numpy as np
from automatminer.base import LoggableMixin, DataframeTransformer
from automatminer.featurization import AutoFeaturizer
from automatminer.preprocessing import DataCleaner, FeatureReducer
from automatminer.automl.adaptors import TPOTAdaptor
from automatminer.utils.ml_tools import regression_or_classification
from automatminer.utils.package_tools import check_fitted, set_fitted, \
return_attrs_recursively
performance_config = {}
default_config = {
"learner": TPOTAdaptor(max_time_mins=120),
"reducer": FeatureReducer(),
"autofeaturizer": AutoFeaturizer(),
"cleaner": DataCleaner()
}
fast_config = {
"learner": TPOTAdaptor(max_time_mins=30, population_size=50),
"reducer": FeatureReducer(reducers=('corr', 'tree')),
"autofeaturizer": AutoFeaturizer(),
"cleaner": DataCleaner()
}
debug_config = {
"learner": TPOTAdaptor(max_time_mins=1, population_size=10),
"reducer": FeatureReducer(reducers=('corr', )),
"autofeaturizer": AutoFeaturizer(),
"cleaner": DataCleaner()
}
from matbench.bench import MatbenchBenchmark
# The learner is a single 500-estimator Random Forest model
learner = SinglePipelineAdaptor(
regressor=RandomForestRegressor(n_estimators=500),
classifier=RandomForestClassifier(n_estimators=500),
)
pipe_config = {
"learner":
learner,
"reducer":
FeatureReducer(reducers=[]),
"cleaner":
DataCleaner(feature_na_method="mean",
max_na_frac=0.01,
na_method_fit="drop",
na_method_transform="mean"),
"autofeaturizer":
AutoFeaturizer(n_jobs=10, preset="debug"),
}
pipe = MatPipe(**pipe_config)
mb = MatbenchBenchmark(autoload=False)
for task in mb.tasks:
task.load()
for fold in task.folds:
df_train = task.get_train_and_val_data(fold, as_type="df")
import numpy as np
from automatminer.base import LoggableMixin, DataframeTransformer
from automatminer.featurization import AutoFeaturizer
from automatminer.preprocessing import DataCleaner, FeatureReducer
from automatminer.automl.adaptors import TPOTAdaptor
from automatminer.utils.ml_tools import regression_or_classification
from automatminer.utils.package_tools import check_fitted, set_fitted, \
return_attrs_recursively
performance_config = {}
default_config = {"learner": TPOTAdaptor(max_time_mins=120),
"reducer": FeatureReducer(),
"autofeaturizer": AutoFeaturizer(),
"cleaner": DataCleaner()}
fast_config = {"learner": TPOTAdaptor(max_time_mins=30, population_size=50),
"reducer": FeatureReducer(reducers=('corr', 'tree')),
"autofeaturizer": AutoFeaturizer(),
"cleaner": DataCleaner()}
debug_config = {"learner": TPOTAdaptor(max_time_mins=1, population_size=10),
"reducer": FeatureReducer(reducers=('corr',)),
"autofeaturizer": AutoFeaturizer(),
"cleaner": DataCleaner()}
class MatPipe(DataframeTransformer, LoggableMixin):
"""
Establish an ML pipeline for transforming compositions, structures,
bandstructures, and DOS objects into machine-learned properties.
