def test_singletask_random_k_fold_split(self):
"""
Test singletask RandomSplitter class.
"""
solubility_dataset = self.load_solubility_data()
random_splitter = RandomSplitter()
ids_set = set(solubility_dataset.ids)
K = 5
fold_dirs = [tempfile.mkdtemp() for i in range(K)]
fold_datasets = random_splitter.k_fold_split(solubility_dataset,
fold_dirs)
for fold in range(K):
fold_dataset = fold_datasets[fold]
# Verify lengths is 10/k == 2
assert len(fold_dataset) == 2
# Verify that compounds in this fold are subset of original compounds
fold_ids_set = set(fold_dataset.ids)
assert fold_ids_set.issubset(ids_set)
# Verify that no two folds have overlapping compounds.
for other_fold in range(K):
if fold == other_fold:
continue
other_fold_dataset = fold_datasets[other_fold]
other_fold_ids_set = set(other_fold_dataset.ids)
assert fold_ids_set.isdisjoint(other_fold_ids_set)
merge_dir = tempfile.mkdtemp()
merged_dataset = DiskDataset.merge(merge_dir, fold_datasets)
assert len(merged_dataset) == len(solubility_dataset)
assert sorted(merged_dataset.ids) == (sorted(solubility_dataset.ids))
logging.info(f"Scaffolds sets size: {len(scaffold_sets)}")
logging.info(
f"Scaffolds length: {[len(sfd) for sfd in scaffold_sets]}")
logging.info(f"Raw scaffolds: {scaffold_sets}")
scaffold_sets_filt = [
sfd for sfd in scaffold_sets if len(sfd) >= 100
]
for sfd_filt in scaffold_sets_filt:
sfd_name = "scaffold_" + str(len(sfd_filt))
results[splitter_name][model_name][sfd_name] = {}
logging.info(f"Scaffold size: {len(sfd_filt)}")
data_subset = wang_train.select(indices=sfd_filt)
k_fold = splitter_rand.k_fold_split(data_subset, k=10)
for i, fold in enumerate(k_fold):
model = get_model(model_name)
train, valid = fold
logging.info(
f"Train size: {len(train)}, Valid size: {len(valid)}")
model.fit(train)
train_scores = model.evaluate(train, [metric],
wang_transformers)
valid_scores = model.evaluate(valid, [metric],
wang_transformers)
fold_name = "fold_" + str(i)
results[splitter_name][model_name][sfd_name][
fold_name] = {}