Kaggle competition: Mechanisms of Action (MoA) Prediction
<SOS> metric: MeanColumnwiseLogLoss Kaggle data source: mechanisms-of-action-(moa)-prediction<choose_model_class>
warnings.filterwarnings('ignore' )
lr_pipe2 = Pipeline([ 
('sscaler2', StandardScaler()), 
('logreg2', LogisticRegression(penalty='l1', C=0.1, solver='liblinear'))
])
<define_search_space>
train_features = pd.read_csv(data_dir + 'train_features.csv')
 train_targets_scored = pd.read_csv(data_dir + 'train_targets_scored.csv')
 train_targets_nonscored = pd.read_csv(data_dir + 'train_targets_nonscored.csv')
 train_drug = pd.read_csv(data_dir + 'train_drug.csv')
 test_features = pd.read_csv(data_dir + 'test_features.csv')
 sample_submission = pd.read_csv(data_dir + 'sample_submission.csv')
 print('train_features: {}'.format(train_features.shape))
print('train_targets_scored: {}'.format(train_targets_scored.shape))
print('train_targets_nonscored: {}'.format(train_targets_nonscored.shape))
print('train_drug: {}'.format(train_drug.shape))
print('test_features: {}'.format(test_features.shape))
print('sample_submission: {}'.format(sample_submission.shape))
pipe_2_params = {'sscaler2__with_mean': [True, False],
'sscaler2__with_std': [True, False],
'logreg2__C': [0.1, 0.2,0.3],
'logreg2__solver':['newton-cg', 'lbfgs', 'liblinear', 'sag', 'saga'],
'logreg2__fit_intercept': [True, False],
'logreg2__penalty': ['l1', 'l2']}<train_on_grid>
!pip install /kaggle/input/iterative-stratification/iterative-stratification-master/
pipe_2_gridsearch = GridSearchCV(lr_pipe2,
pipe_2_params,
cv=5,
verbose=1 )<train_model>
for col in(GENES + CELLS):
transformer = QuantileTransformer(n_quantiles=100,random_state=0, output_distribution="normal")
 vec_len = len(train_features[col].values)
 vec_len_test = len(test_features[col].values)
 raw_vec = train_features[col].values.reshape(vec_len, 1)
 transformer.fit(raw_vec)
 train_features[col] = transformer.transform(raw_vec ).reshape(1, vec_len)[0]
test_features[col] = transformer.transform(test_features[col].values.reshape(vec_len_test, 1)).reshape(1, vec_len_test)[0]
pipe_2_gridsearch.fit(X_train, y_train); 
<find_best_score>
SEED_VALUE = 42
def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 torch.manual_seed(seed)
 torch.cuda.manual_seed(seed)
 torch.backends.cudnn.deterministic = True
seed_everything(seed=SEED_VALUE )
pipe_2_gridsearch.best_score_<find_best_params>
n_comp = 600
data = pd.concat([pd.DataFrame(train_features[GENES]), pd.DataFrame(test_features[GENES])])
 data2 =(PCA(n_components=n_comp, random_state=SEED_VALUE ).fit_transform(data[GENES]))
train2 = data2[:train_features.shape[0]]; test2 = data2[-test_features.shape[0]:]
train2 = pd.DataFrame(train2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 test2 = pd.DataFrame(test2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train2), axis=1)
 test_features = pd.concat(( test_features, test2), axis=1)
 print('train_features: {}'.format(train_features.shape))
print('test_features: {}'.format(test_features.shape))
pipe_2_gridsearch.best_estimator_ 
<predict_on_test>
n_comp = 50
data = pd.concat([pd.DataFrame(train_features[CELLS]), pd.DataFrame(test_features[CELLS])])
 data2 =(PCA(n_components=n_comp, random_state=SEED_VALUE ).fit_transform(data[CELLS]))
train2 = data2[:train_features.shape[0]]; test2 = data2[-test_features.shape[0]:]
train2 = pd.DataFrame(train2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 test2 = pd.DataFrame(test2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train2), axis=1)
 test_features = pd.concat(( test_features, test2), axis=1)
 print('train_features: {}'.format(train_features.shape))
print('test_features: {}'.format(test_features.shape))
pre = pipe_2_gridsearch.predict(X_test )<save_to_csv>
var_thresh = VarianceThreshold(0.8)
 data = train_features.append(test_features)
 data_transformed = var_thresh.fit_transform(data.iloc[:, 4:])
 train_features_transformed = data_transformed[ : train_features.shape[0]]
test_features_transformed = data_transformed[-test_features.shape[0] : ]
train_features = pd.DataFrame(train_features[['sig_id','cp_type','cp_time','cp_dose']].values.reshape(-1, 4),\
columns=['sig_id','cp_type','cp_time','cp_dose'])
 train_features = pd.concat([train_features, pd.DataFrame(train_features_transformed)], axis=1)
 test_features = pd.DataFrame(test_features[['sig_id','cp_type','cp_time','cp_dose']].values.reshape(-1, 4),\
columns=['sig_id','cp_type','cp_time','cp_dose'])
 test_features = pd.concat([test_features, pd.DataFrame(test_features_transformed)], axis=1)
 print('train_features: {}'.format(train_features.shape))
print('test_features: {}'.format(test_features.shape))
submission = pd.DataFrame({
"PassengerId": test["PassengerId"],
"Survived": pre
})
 submission.to_csv('submission1_LG_pipline.csv', index=False )<train_on_grid>
train = train_features.merge(train_targets_scored, on='sig_id')
 train = train.merge(train_targets_nonscored, on='sig_id')
 train = train.merge(train_drug, on='sig_id')
 train = train[train['cp_type'] != 'ctl_vehicle'].reset_index(drop=True)
 test = test_features[test_features['cp_type'] != 'ctl_vehicle'].reset_index(drop=True )
lr_pipe2 = Pipeline([ 
('sscaler2', StandardScaler()), 
('knn', KNeighborsClassifier())
 ])
 pipe_2_params = {'sscaler2__with_mean': [True, False],
'sscaler2__with_std': [True, False],
'knn__n_neighbors': [3, 5, 7, 9, 11, 20, 50, 100],
'knn__weights': ['uniform', 'distance'],
'knn__metric': ['manhattan', 'euclidean']}
pipe_2_gridsearch = GridSearchCV(lr_pipe2,
pipe_2_params,
cv=5,
verbose=1 , scoring='roc_auc' )<train_model>
train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1 )
pipe_2_gridsearch.fit(X_train, y_train); 
<predict_on_test>
target_cols = [x for x in train_targets_scored.columns if x != 'sig_id']
aux_target_cols = [x for x in train_targets_nonscored.columns if x != 'sig_id']
all_target_cols = target_cols + aux_target_cols
num_targets = len(target_cols)
 num_aux_targets = len(aux_target_cols)
 num_all_targets = len(all_target_cols)
 print('num_targets: {}'.format(num_targets))
print('num_aux_targets: {}'.format(num_aux_targets))
print('num_all_targets: {}'.format(num_all_targets))
y_pre_GS_knn = pipe_2_gridsearch.predict(X_test )<find_best_score>
class MoADataset:
def __init__(self, features, targets):
self.features = features
self.targets = targets
def __len__(self):
return(self.features.shape[0])
 def __getitem__(self, idx):
dct = {
'x' : torch.tensor(self.features[idx, :], dtype=torch.float),
'y' : torch.tensor(self.targets[idx, :], dtype=torch.float)
 }
return dct
class TestDataset:
def __init__(self, features):
self.features = features
def __len__(self):
return(self.features.shape[0])
 def __getitem__(self, idx):
dct = {
'x' : torch.tensor(self.features[idx, :], dtype=torch.float)
 }
return dct
pipe_2_gridsearch.best_score_<find_best_params>
def train_fn(model, optimizer, scheduler, loss_fn, dataloader, device):
model.train()
final_loss = 0
for data in dataloader:
optimizer.zero_grad()
inputs, targets = data['x'].to(device), data['y'].to(device)
 outputs = model(inputs)
 loss = loss_fn(outputs, targets)
 loss.backward()
optimizer.step()
scheduler.step()
final_loss += loss.item()
final_loss /= len(dataloader)
 return final_loss
def valid_fn(model, loss_fn, dataloader, device):
model.eval()
final_loss = 0
valid_preds = []
for data in dataloader:
inputs, targets = data['x'].to(device), data['y'].to(device)
 outputs = model(inputs)
 loss = loss_fn(outputs, targets)
 final_loss += loss.item()
valid_preds.append(outputs.sigmoid().detach().cpu().numpy())
 final_loss /= len(dataloader)
 valid_preds = np.concatenate(valid_preds)
 return final_loss, valid_preds
def inference_fn(model, dataloader, device):
model.eval()
preds = []
for data in dataloader:
inputs = data['x'].to(device)
 with torch.no_grad() :
outputs = model(inputs)
 preds.append(outputs.sigmoid().detach().cpu().numpy())
 preds = np.concatenate(preds)
 return preds
pipe_2_gridsearch.best_estimator_ 
<save_to_csv>
class SmoothBCEwLogits(_WeightedLoss):
def __init__(self, weight=None, reduction='mean', smoothing=0.0):
super().__init__(weight=weight, reduction=reduction)
 self.smoothing = smoothing
self.weight = weight
self.reduction = reduction
@staticmethod
def _smooth(targets:torch.Tensor, n_labels:int, smoothing=0.0):
assert 0 <= smoothing < 1
with torch.no_grad() :
targets = targets *(1.0 - smoothing)+ 0.5 * smoothing
return targets
def forward(self, inputs, targets):
targets = SmoothBCEwLogits._smooth(targets, inputs.size(-1),
self.smoothing)
 loss = F.binary_cross_entropy_with_logits(inputs, targets,self.weight)
 if self.reduction == 'sum':
loss = loss.sum()
elif self.reduction == 'mean':
loss = loss.mean()
return loss
submission = pd.DataFrame({
"PassengerId": test["PassengerId"],
"Survived": y_pre_GS_knn
})
 submission.to_csv('submission2_GS_knn.csv', index=False )<choose_model_class>
class Model(nn.Module):
def __init__(self, num_features, num_targets):
super(Model, self ).__init__()
self.hidden_size = [1500, 1250, 1000, 750]
self.dropout_value = [0.5, 0.35, 0.3, 0.25]
self.batch_norm1 = nn.BatchNorm1d(num_features)
 self.dense1 = nn.Linear(num_features, self.hidden_size[0])
 self.batch_norm2 = nn.BatchNorm1d(self.hidden_size[0])
 self.dropout2 = nn.Dropout(self.dropout_value[0])
 self.dense2 = nn.Linear(self.hidden_size[0], self.hidden_size[1])
 self.batch_norm3 = nn.BatchNorm1d(self.hidden_size[1])
 self.dropout3 = nn.Dropout(self.dropout_value[1])
 self.dense3 = nn.Linear(self.hidden_size[1], self.hidden_size[2])
 self.batch_norm4 = nn.BatchNorm1d(self.hidden_size[2])
 self.dropout4 = nn.Dropout(self.dropout_value[2])
 self.dense4 = nn.Linear(self.hidden_size[2], self.hidden_size[3])
 self.batch_norm5 = nn.BatchNorm1d(self.hidden_size[3])
 self.dropout5 = nn.Dropout(self.dropout_value[3])
 self.dense5 = nn.utils.weight_norm(nn.Linear(self.hidden_size[3], num_targets))
def forward(self, x):
x = self.batch_norm1(x)
 x = F.leaky_relu(self.dense1(x))
x = self.batch_norm2(x)
 x = self.dropout2(x)
 x = F.leaky_relu(self.dense2(x))
x = self.batch_norm3(x)
 x = self.dropout3(x)
 x = F.leaky_relu(self.dense3(x))
x = self.batch_norm4(x)
 x = self.dropout4(x)
 x = F.leaky_relu(self.dense4(x))
x = self.batch_norm5(x)
 x = self.dropout5(x)
 x = self.dense5(x)
 return x
class LabelSmoothingLoss(nn.Module):
def __init__(self, classes, smoothing=0.0, dim=-1):
super(LabelSmoothingLoss, self ).__init__()
self.confidence = 1.0 - smoothing
self.smoothing = smoothing
self.cls = classes
self.dim = dim
def forward(self, pred, target):
pred = pred.log_softmax(dim=self.dim)
 with torch.no_grad() :
true_dist = torch.zeros_like(pred)
 true_dist.fill_(self.smoothing /(self.cls - 1))
true_dist.scatter_(1, target.data.unsqueeze(1), self.confidence)
 return torch.mean(torch.sum(-true_dist * pred, dim=self.dim))
knn = KNeighborsClassifier()<train_model>
class FineTuneScheduler:
def __init__(self, epochs):
self.epochs = epochs
self.epochs_per_step = 0
self.frozen_layers = []
def copy_without_top(self, model, num_features, num_targets, num_targets_new):
self.frozen_layers = []
model_new = Model(num_features, num_targets)
 model_new.load_state_dict(model.state_dict())
 for name, param in model_new.named_parameters() :
layer_index = name.split('.')[0][-1]
if layer_index == 5:
continue
param.requires_grad = False
if layer_index not in self.frozen_layers:
self.frozen_layers.append(layer_index)
 self.epochs_per_step = self.epochs // len(self.frozen_layers)
 model_new.batch_norm5 = nn.BatchNorm1d(model_new.hidden_size[3])
 model_new.dropout5 = nn.Dropout(model_new.dropout_value[3])
 model_new.dense5 = nn.utils.weight_norm(nn.Linear(model_new.hidden_size[-1], num_targets_new))
model_new.to(DEVICE)
 return model_new
def step(self, epoch, model):
if len(self.frozen_layers)== 0:
return
if epoch % self.epochs_per_step == 0:
last_frozen_index = self.frozen_layers[-1]
for name, param in model.named_parameters() :
layer_index = name.split('.')[0][-1]
if layer_index == last_frozen_index:
param.requires_grad = True
del self.frozen_layers[-1]
knn.fit(Xs_train, y_train )<compute_test_metric>
def process_data(data):
data = pd.get_dummies(data, columns=['cp_time','cp_dose'])
 return data
knn.score(Xs_train, y_train )<compute_test_metric>
feature_cols = [c for c in process_data(train ).columns if c not in all_target_cols]
feature_cols = [c for c in feature_cols if c not in ['kfold', 'sig_id', 'drug_id']]
num_features = len(feature_cols)
 num_features
cross_val_score(knn, Xs_train, y_train, cv=5 ).mean()<predict_on_test>
DEVICE =('cuda' if torch.cuda.is_available() else 'cpu')
 EPOCHS = 24
BATCH_SIZE = 128
WEIGHT_DECAY = {'ALL_TARGETS': 1e-5, 'SCORED_ONLY': 3e-6}
MAX_LR = {'ALL_TARGETS': 1e-2, 'SCORED_ONLY': 3e-3}
DIV_FACTOR = {'ALL_TARGETS': 1e3, 'SCORED_ONLY': 1e2}
PCT_START = 0.1
pre=knn.predict(X_test )<save_to_csv>
model = Model(num_features, num_all_targets)
 model
submission = pd.DataFrame({
"PassengerId": test["PassengerId"],
"Survived": pre
})
 submission.to_csv('submission2_KNN.csv', index=False )<train_on_grid>
def make_cv_folds(train, SEEDS, NFOLDS, DRUG_THRESH):
vc = train.drug_id.value_counts()
vc1 = vc.loc[vc <= DRUG_THRESH].index.sort_values()
vc2 = vc.loc[vc > DRUG_THRESH].index.sort_values()
for seed_id in range(SEEDS):
kfold_col = 'kfold_{}'.format(seed_id)
 dct1 = {}
dct2 = {}
skf = MultilabelStratifiedKFold(n_splits=NFOLDS, shuffle=True, random_state=seed_id)
 tmp = train.groupby('drug_id')[target_cols].mean().loc[vc1]
for fold,(idxT, idxV)in enumerate(skf.split(tmp, tmp[target_cols])) :
dd = {k: fold for k in tmp.index[idxV].values}
dct1.update(dd)
 skf = MultilabelStratifiedKFold(n_splits=NFOLDS, shuffle=True, random_state=seed_id)
 tmp = train.loc[train.drug_id.isin(vc2)].reset_index(drop=True)
 for fold,(idxT, idxV)in enumerate(skf.split(tmp, tmp[target_cols])) :
dd = {k: fold for k in tmp.sig_id[idxV].values}
dct2.update(dd)
 train[kfold_col] = train.drug_id.map(dct1)
 train.loc[train[kfold_col].isna() , kfold_col] = train.loc[train[kfold_col].isna() , 'sig_id'].map(dct2)
 train[kfold_col] = train[kfold_col].astype('int8')
 return train
SEEDS = 7
NFOLDS = 7
DRUG_THRESH = 18
train = make_cv_folds(train, SEEDS, NFOLDS, DRUG_THRESH)
 train.head()
model=RandomForestClassifier()
param={'n_estimators':[100,200,300],
'max_depth':[1,3,5,7],
'criterion':["gini"],
'max_features': [1,3,5],
"min_samples_split": [2,3,5]
}
clf=GridSearchCV(estimator=model,
param_grid=param,
scoring="accuracy",
verbose=1,
n_jobs=-1,
cv=5)
 clf.fit(X_train, y_train)
 clf.best_estimator_
clf.best_score_<predict_on_test>
def run_training(fold_id, seed_id):
seed_everything(seed_id)
 train_ = process_data(train)
 test_ = process_data(test)
 kfold_col = f'kfold_{seed_id}'
trn_idx = train_[train_[kfold_col] != fold_id].index
val_idx = train_[train_[kfold_col] == fold_id].index
train_df = train_[train_[kfold_col] != fold_id].reset_index(drop=True)
 valid_df = train_[train_[kfold_col] == fold_id].reset_index(drop=True)
 def train_model(model, tag_name, target_cols_now, fine_tune_scheduler=None):
x_train, y_train = train_df[feature_cols].values, train_df[target_cols_now].values
x_valid, y_valid = valid_df[feature_cols].values, valid_df[target_cols_now].values
train_dataset = MoADataset(x_train, y_train)
 valid_dataset = MoADataset(x_valid, y_valid)
 trainloader = torch.utils.data.DataLoader(train_dataset, batch_size=BATCH_SIZE, shuffle=True)
 validloader = torch.utils.data.DataLoader(valid_dataset, batch_size=BATCH_SIZE, shuffle=False)
 optimizer = torch.optim.Adam(model.parameters() , lr=1e-3, weight_decay=WEIGHT_DECAY[tag_name])
 scheduler = optim.lr_scheduler.OneCycleLR(optimizer=optimizer,
steps_per_epoch=len(trainloader),
pct_start=PCT_START,
div_factor=DIV_FACTOR[tag_name],
max_lr=MAX_LR[tag_name],
epochs=EPOCHS)
 loss_fn = nn.BCEWithLogitsLoss()
loss_tr = SmoothBCEwLogits(smoothing=0.001)
 oof = np.zeros(( len(train), len(target_cols_now)))
 best_loss = np.inf
for epoch in range(EPOCHS):
if fine_tune_scheduler is not None:
fine_tune_scheduler.step(epoch, model)
 train_loss = train_fn(model, optimizer, scheduler, loss_tr, trainloader, DEVICE)
 valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 print(f"SEED: {seed_id}, FOLD: {fold_id}, {tag_name}, EPOCH: {epoch}, train_loss: {train_loss:.6f}, valid_loss: {valid_loss:.6f}")
 if np.isnan(valid_loss):
break
if valid_loss < best_loss:
best_loss = valid_loss
oof[val_idx] = valid_preds
torch.save(model.state_dict() , f"{tag_name}_FOLD{fold_id}_.pth")
 return oof
fine_tune_scheduler = FineTuneScheduler(EPOCHS)
 pretrained_model = Model(num_features, num_all_targets)
 pretrained_model.to(DEVICE)
 train_model(pretrained_model, 'ALL_TARGETS', all_target_cols)
 pretrained_model = Model(num_features, num_all_targets)
 pretrained_model.load_state_dict(torch.load(f"ALL_TARGETS_FOLD{fold_id}_.pth"))
pretrained_model.to(DEVICE)
 final_model = fine_tune_scheduler.copy_without_top(pretrained_model, num_features, num_all_targets, num_targets)
 oof = train_model(final_model, 'SCORED_ONLY', target_cols, fine_tune_scheduler)
 model = Model(num_features, num_targets)
 model.load_state_dict(torch.load(f"SCORED_ONLY_FOLD{fold_id}_.pth"))
model.to(DEVICE)
 x_test = test_[feature_cols].values
testdataset = TestDataset(x_test)
 testloader = torch.utils.data.DataLoader(testdataset, batch_size=BATCH_SIZE, shuffle=False)
 predictions = np.zeros(( len(test_), num_targets))
predictions = inference_fn(model, testloader, DEVICE)
 return oof, predictions
pre=clf.predict(X_test)
<save_to_csv>
def run_k_fold(NFOLDS, seed_id):
oof = np.zeros(( len(train), len(target_cols)))
 predictions = np.zeros(( len(test), len(target_cols)))
 for fold_id in range(NFOLDS):
oof_, pred_ = run_training(fold_id, seed_id)
 predictions += pred_ / NFOLDS
oof += oof_
return oof, predictions
submission = pd.DataFrame({
"PassengerId": test["PassengerId"],
"Survived": pre
})
 submission.to_csv('submission2_RF_GS.csv', index=False )<define_search_space>
SEED = [0, 1, 2, 3, 4, 5, 6]
oof = np.zeros(( len(train), len(target_cols)))
 predictions = np.zeros(( len(test), len(target_cols)))
 time_begin = time()
for seed_id in SEED:
oof_, predictions_ = run_k_fold(NFOLDS, seed_id)
 oof += oof_ / len(SEED)
 predictions += predictions_ / len(SEED)
 time_diff = time() - time_begin
train[target_cols] = oof
test[target_cols] = predictions
lr_pipe2 = Pipeline([ 
('sscaler2', StandardScaler()), 
('rf', RandomForestClassifier() 
)
 ])
 pipe_2_params = {'sscaler2__with_mean': [True, False],
'sscaler2__with_std': [True, False],
'rf__bootstrap': [True],
'rf__max_depth': [1,3,5,7],
'rf__max_features': [1, 3,5],
'rf__criterion':["gini"],
'rf__min_samples_leaf': [3, 4, 5],
'rf__min_samples_split': [2,3,5],
'rf__n_estimators': [100, 200,300]}
pipe_2_gridsearch = GridSearchCV(lr_pipe2,
pipe_2_params,
cv=5,
verbose=1 , scoring="accuracy" , n_jobs=-1 )<train_model>
str(timedelta(seconds=time_diff))
pipe_2_gridsearch.fit(X_train, y_train);<find_best_score>
valid_results = train_targets_scored.drop(columns=target_cols ).merge(train[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 y_true = train_targets_scored[target_cols].values
y_pred = valid_results[target_cols].values
score = 0
for i in range(len(target_cols)) :
score += log_loss(y_true[:, i], y_pred[:, i])
 print("CV log_loss: ", score / y_pred.shape[1] )
pipe_2_gridsearch.best_score_<predict_on_test>
sub = sample_submission.drop(columns=target_cols ).merge(test[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 sub.to_csv('submission.csv', index=False )