def bace_rf_model(mode="classification", verbosity="high", split="20-80"):
"""Train random forests on BACE dataset."""
(bace_tasks, train_dataset, valid_dataset, test_dataset, crystal_dataset,
transformers) = load_bace(mode=mode, transform=False, split=split)
if mode == "regression":
r2_metric = Metric(metrics.r2_score, verbosity=verbosity)
rms_metric = Metric(metrics.rms_score, verbosity=verbosity)
mae_metric = Metric(metrics.mae_score, verbosity=verbosity)
all_metrics = [r2_metric, rms_metric, mae_metric]
metric = r2_metric
model_class = RandomForestRegressor
def rf_model_builder(model_params, model_dir):
sklearn_model = RandomForestRegressor(**model_params)
return SklearnModel(sklearn_model, model_dir)
elif mode == "classification":
roc_auc_metric = Metric(metrics.roc_auc_score, verbosity=verbosity)
accuracy_metric = Metric(metrics.accuracy_score, verbosity=verbosity)
mcc_metric = Metric(metrics.matthews_corrcoef, verbosity=verbosity)
# Note sensitivity = recall
recall_metric = Metric(metrics.recall_score, verbosity=verbosity)
model_class = RandomForestClassifier
all_metrics = [
accuracy_metric, mcc_metric, recall_metric, roc_auc_metric
]
metric = roc_auc_metric
def rf_model_builder(model_params, model_dir):
sklearn_model = RandomForestClassifier(**model_params)
return SklearnModel(sklearn_model, model_dir)
else:
raise ValueError("Invalid mode %s" % mode)
params_dict = {
"n_estimators": [10, 100],
"max_features": ["auto", "sqrt", "log2", None],
}
optimizer = HyperparamOpt(rf_model_builder, verbosity="low")
best_rf, best_rf_hyperparams, all_rf_results = optimizer.hyperparam_search(
params_dict, train_dataset, valid_dataset, transformers, metric=metric)
if len(train_dataset) > 0:
rf_train_evaluator = Evaluator(best_rf,
train_dataset,
transformers,
verbosity=verbosity)
csv_out = "rf_%s_%s_train.csv" % (mode, split)
stats_out = "rf_%s_%s_train_stats.txt" % (mode, split)
rf_train_score = rf_train_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("RF Train set scores: %s" % (str(rf_train_score)))
if len(valid_dataset) > 0:
rf_valid_evaluator = Evaluator(best_rf,
valid_dataset,
transformers,
verbosity=verbosity)
csv_out = "rf_%s_%s_valid.csv" % (mode, split)
stats_out = "rf_%s_%s_valid_stats.txt" % (mode, split)
rf_valid_score = rf_valid_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("RF Valid set scores: %s" % (str(rf_valid_score)))
if len(test_dataset) > 0:
rf_test_evaluator = Evaluator(best_rf,
test_dataset,
transformers,
verbosity=verbosity)
csv_out = "rf_%s_%s_test.csv" % (mode, split)
stats_out = "rf_%s_%s_test_stats.txt" % (mode, split)
rf_test_score = rf_test_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("RF Test set: %s" % (str(rf_test_score)))
if len(crystal_dataset) > 0:
rf_crystal_evaluator = Evaluator(best_rf, crystal_dataset,
transformers, verbosity)
csv_out = "rf_%s_%s_crystal.csv" % (mode, split)
stats_out = "rf_%s_%s_crystal_stats.txt" % (mode, split)
rf_crystal_score = rf_crystal_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("RF Crystal set: %s" % (str(rf_crystal_score)))
def bace_rf_model(mode="classification", verbosity="high", split="20-80"):
"""Train random forests on BACE dataset."""
(bace_tasks, train_dataset, valid_dataset, test_dataset, crystal_dataset,
transformers) = load_bace(mode=mode, transform=False, split=split)
if mode == "regression":
r2_metric = Metric(metrics.r2_score, verbosity=verbosity)
rms_metric = Metric(metrics.rms_score, verbosity=verbosity)
mae_metric = Metric(metrics.mae_score, verbosity=verbosity)
all_metrics = [r2_metric, rms_metric, mae_metric]
metric = r2_metric
model_class = RandomForestRegressor
def rf_model_builder(model_params, model_dir):
sklearn_model = RandomForestRegressor(**model_params)
return SklearnModel(sklearn_model, model_dir)
elif mode == "classification":
roc_auc_metric = Metric(metrics.roc_auc_score, verbosity=verbosity)
accuracy_metric = Metric(metrics.accuracy_score, verbosity=verbosity)
mcc_metric = Metric(metrics.matthews_corrcoef, verbosity=verbosity)
# Note sensitivity = recall
recall_metric = Metric(metrics.recall_score, verbosity=verbosity)
model_class = RandomForestClassifier
all_metrics = [accuracy_metric, mcc_metric, recall_metric, roc_auc_metric]
metric = roc_auc_metric
def rf_model_builder(model_params, model_dir):
sklearn_model = RandomForestClassifier(**model_params)
return SklearnModel(sklearn_model, model_dir)
else:
raise ValueError("Invalid mode %s" % mode)
params_dict = {
"n_estimators": [10, 100],
"max_features": ["auto", "sqrt", "log2", None],
}
optimizer = HyperparamOpt(rf_model_builder, verbosity="low")
best_rf, best_rf_hyperparams, all_rf_results = optimizer.hyperparam_search(
params_dict, train_dataset, valid_dataset, transformers,
metric=metric)
if len(train_dataset) > 0:
rf_train_evaluator = Evaluator(best_rf, train_dataset, transformers,
verbosity=verbosity)
csv_out = "rf_%s_%s_train.csv" % (mode, split)
stats_out = "rf_%s_%s_train_stats.txt" % (mode, split)
rf_train_score = rf_train_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("RF Train set scores: %s" % (str(rf_train_score)))
if len(valid_dataset) > 0:
rf_valid_evaluator = Evaluator(best_rf, valid_dataset, transformers,
verbosity=verbosity)
csv_out = "rf_%s_%s_valid.csv" % (mode, split)
stats_out = "rf_%s_%s_valid_stats.txt" % (mode, split)
rf_valid_score = rf_valid_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("RF Valid set scores: %s" % (str(rf_valid_score)))
if len(test_dataset) > 0:
rf_test_evaluator = Evaluator(best_rf, test_dataset, transformers,
verbosity=verbosity)
csv_out = "rf_%s_%s_test.csv" % (mode, split)
stats_out = "rf_%s_%s_test_stats.txt" % (mode, split)
rf_test_score = rf_test_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("RF Test set: %s" % (str(rf_test_score)))
if len(crystal_dataset) > 0:
rf_crystal_evaluator = Evaluator(best_rf, crystal_dataset, transformers,
verbosity)
csv_out = "rf_%s_%s_crystal.csv" % (mode, split)
stats_out = "rf_%s_%s_crystal_stats.txt" % (mode, split)
rf_crystal_score = rf_crystal_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("RF Crystal set: %s" % (str(rf_crystal_score)))
params_model = params_dict[model_name]
params_model["n_tasks"] = [len(wang_tasks)]
params_model["batch_size"] = [50]
if model_name == "Weave":
params_model = params_dict[model_name]
params_model["n_tasks"] = [len(wang_tasks)]
params_model["batch_size"] = [50]
def model_builder(model_params, model_dir):
return model_obj(**model_params, model_dir=model_dir)
# Pearson metric won't be applicable for small scaffolds!
# For smaller size scaffolds use rms
metric = dc.metrics.Metric(dc.metrics.mae_score)
opt = HyperparamOpt(model_builder)
model, score_best, all_results = opt.hyperparam_search(
params_model, wang_train, wang_valid, wang_transformers,
metric)
logging.info(f"Best score for {model_name}: {score_best}")
logging.info(f"All results for {model_name}: {all_results}")
#logging.info(f"Best params for {model_name}: {params_best}")
params_save[model_name] = str(deepcopy(score_best))
#model = model_obj(**params_best)
logging.info(f"Fitting the best model model: {model_name}")
model.fit(wang_train, nb_epoch=10)
train_scores = model.evaluate(wang_train, [metric],
wang_transformers)
def bace_dnn_model(mode="classification", verbosity="high", split="20-80"):
"""Train fully-connected DNNs on BACE dataset."""
(bace_tasks, train_dataset, valid_dataset, test_dataset, crystal_dataset,
transformers) = load_bace(mode=mode, transform=True, split=split)
if mode == "regression":
r2_metric = Metric(metrics.r2_score, verbosity=verbosity)
rms_metric = Metric(metrics.rms_score, verbosity=verbosity)
mae_metric = Metric(metrics.mae_score, verbosity=verbosity)
all_metrics = [r2_metric, rms_metric, mae_metric]
metric = r2_metric
elif mode == "classification":
roc_auc_metric = Metric(metrics.roc_auc_score, verbosity=verbosity)
accuracy_metric = Metric(metrics.accuracy_score, verbosity=verbosity)
mcc_metric = Metric(metrics.matthews_corrcoef, verbosity=verbosity)
# Note sensitivity = recall
recall_metric = Metric(metrics.recall_score, verbosity=verbosity)
all_metrics = [accuracy_metric, mcc_metric, recall_metric, roc_auc_metric]
metric = roc_auc_metric
else:
raise ValueError("Invalid mode %s" % mode)
params_dict = {"learning_rate": np.power(10., np.random.uniform(-5, -3, size=5)),
"decay": np.power(10, np.random.uniform(-6, -4, size=5)),
"nb_epoch": [40] }
n_features = train_dataset.get_data_shape()[0]
def model_builder(model_params, model_dir):
keras_model = MultiTaskDNN(
len(bace_tasks), n_features, "classification", dropout=.5,
**model_params)
return KerasModel(keras_model, model_dir)
optimizer = HyperparamOpt(model_builder, verbosity="low")
best_dnn, best_hyperparams, all_results = optimizer.hyperparam_search(
params_dict, train_dataset, valid_dataset, transformers,
metric=metric)
if len(train_dataset) > 0:
dnn_train_evaluator = Evaluator(best_dnn, train_dataset, transformers)
csv_out = "dnn_%s_%s_train.csv" % (mode, split)
stats_out = "dnn_%s_%s_train_stats.txt" % (mode, split)
dnn_train_score = dnn_train_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("DNN Train set %s: %s" % (metric.name, str(dnn_train_score)))
if len(valid_dataset) > 0:
dnn_valid_evaluator = Evaluator(best_dnn, valid_dataset, transformers)
csv_out = "dnn_%s_%s_valid.csv" % (mode, split)
stats_out = "dnn_%s_%s_valid_stats.txt" % (mode, split)
dnn_valid_score = dnn_valid_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("DNN Valid set %s: %s" % (metric.name, str(dnn_valid_score)))
if len(test_dataset) > 0:
dnn_test_evaluator = Evaluator(best_dnn, test_dataset, transformers)
csv_out = "dnn_%s_%s_test.csv" % (mode, split)
stats_out = "dnn_%s_%s_test_stats.txt" % (mode, split)
dnn_test_score = dnn_test_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("DNN Test set %s: %s" % (metric.name, str(dnn_test_score)))
if len(crystal_dataset) > 0:
dnn_crystal_evaluator = Evaluator(best_dnn, crystal_dataset, transformers)
csv_out = "dnn_%s_%s_crystal.csv" % (mode, split)
stats_out = "dnn_%s_%s_crystal_stats.txt" % (mode, split)
dnn_crystal_score = dnn_crystal_evaluator.compute_model_performance(
all_metrics, csv_out=csv_out, stats_out=stats_out)
print("DNN Crystal set %s: %s" % (metric.name, str(dnn_crystal_score)))
