Kaggle competition: Mechanisms of Action (MoA) Prediction
from sklearn.tree import DecisionTreeClassifier
from sklearn.ensemble import RandomForestClassifier
from sklearn.linear_model import LogisticRegression
from sklearn.metrics import accuracy_score<train_model>
warnings.filterwarnings('ignore' )
dt_ = DecisionTreeClassifier(random_state=1)
 dt_.fit(X_train, y_train)
 rf_ = RandomForestClassifier(random_state=1)
 rf_.fit(X_train, y_train)
 lr_ = LogisticRegression(random_state=1)
 lr_.fit(X_train, y_train)
<predict_on_test>
train_features = pd.read_csv('.. /input/lish-moa/train_features.csv')
 train_targets_scored = pd.read_csv('.. /input/lish-moa/train_targets_scored.csv')
 train_targets_nonscored = pd.read_csv('.. /input/lish-moa/train_targets_nonscored.csv')
 test_features = pd.read_csv('.. /input/lish-moa/test_features.csv')
 sample_submission = pd.read_csv('.. /input/lish-moa/sample_submission.csv' )
dt_pred = dt_.predict(X_test)
 rf_pred = rf_.predict(X_test)
 lr_pred = lr_.predict(X_test )<compute_test_metric>
GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
print('Accuarcy of decision tree: ', accuracy_score(y_test,dt_pred))
print('Accuracy of random forest: ', accuracy_score(y_test,rf_pred))
print('Accuracy of logistic regression: ', accuracy_score(y_test, lr_pred))<predict_on_test>
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=42 )
def KFold_test(clf, folds=5):
kfold = KFold(n_splits=folds)
 scores = []
for iter_count,(train_index, test_index)in enumerate(kfold.split(X_titanic_df)) :
X_train, X_test = X_titanic_df.values[train_index], X_titanic_df.values[test_index]
y_train, y_test = y_titanic_df.values[train_index], y_titanic_df.values[test_index]
clf.fit(X_train,y_train)
 pred = clf.predict(X_test)
 accuracy = accuracy_score(y_test,pred)
 scores.append(accuracy)
 print("cross-validation {0} accuracy {1}".format(iter_count+1,accuracy))
mean_score = np.mean(scores)
 print("mean accuracy: ",mean_score)
 KFold_test(dt_,folds=5 )<train_on_grid>
train_targets_scored.sum() [1:].sort_values()
parameters={'max_depth':[2,3,5,10],
'min_samples_split':[2,3,5],
'min_samples_leaf':[1,4,5,8]}
grid_dt = GridSearchCV(dt_,param_grid=parameters,scoring='accuracy',cv=5, refit=True)
 grid_dt.fit(X_train,y_train)
 print('best parameter: ', grid_dt.best_params_)
 print('best accuracy: ', grid_dt.best_score_)
 best_dt=grid_dt.best_estimator_<save_to_csv>
n_comp = 50
data = pd.concat([pd.DataFrame(train_features[GENES]), pd.DataFrame(test_features[GENES])])
 data2 =(PCA(n_components=n_comp, random_state=42 ).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 )
titanic_test = pd.read_csv('.. /input/titanic/test.csv')
 transform_features(titanic_test)
 y_pred = grid_dt.predict(titanic_test)
 test_df = pd.read_csv('.. /input/titanic/test.csv')
 output = pd.DataFrame({'PassengerId': test_df.PassengerId, 'Survived': y_pred})
 output.to_csv('submission.csv', index=False )<load_from_csv>
n_comp = 15
data = pd.concat([pd.DataFrame(train_features[CELLS]), pd.DataFrame(test_features[CELLS])])
 data2 =(PCA(n_components=n_comp, random_state=42 ).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 )
train_data = pd.read_csv("/kaggle/input/titanic/train.csv", index_col="PassengerId")
 train_data.head()<load_from_csv>
var_thresh = VarianceThreshold(threshold=0.5)
 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)
 train_features
test_data = pd.read_csv("/kaggle/input/titanic/test.csv", index_col="PassengerId")
 test_data.head()<concatenate>
train = train_features.merge(train_targets_scored, 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)
 target = train[train_targets_scored.columns]
combined = pd.concat([train_data, test_data])
 combined.head()<filter>
train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1 )
combined.iloc[891:]<feature_engineering>
combined.Ticket = combined.Ticket.str.replace(".","" ).str.replace("/", "" )<filter>
combined.Ticket[combined.Ticket.str.contains("LINE")]<feature_engineering>
combined.Ticket = combined.Ticket.str.replace("SOTON","STON" )<feature_engineering>
target_cols = target.drop('sig_id', axis=1 ).columns.values.tolist()
def ticket_type(row):
t = row.Ticket.split(" ")[0].lower()
return t[:2] if not t.isdigit() else "U"
combined["ticket_type"] = combined.apply(ticket_type, axis=1)
 combined["ticket_type"].head()<data_type_conversions>
folds = train.copy()
mskf = MultilabelStratifiedKFold(n_splits=5)
 for f,(t_idx, v_idx)in enumerate(mskf.split(X=train, y=target)) :
folds.loc[v_idx, 'kfold'] = int(f)
 folds['kfold'] = folds['kfold'].astype(int)
 folds
<count_missing_values>
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
combined.isnull().sum()<filter>
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
combined[combined.Embarked.isnull() ]<set_options>
class Model(nn.Module):
def __init__(self, num_features, num_targets, hidden_size):
super(Model, self ).__init__()
self.batch_norm1 = nn.BatchNorm1d(num_features)
 self.dropout1 = nn.Dropout(0.2)
 self.dense1 = nn.utils.weight_norm(nn.Linear(num_features, hidden_size))
self.batch_norm2 = nn.BatchNorm1d(hidden_size)
 self.dropout2 = nn.Dropout(0.5)
 self.dense2 = nn.utils.weight_norm(nn.Linear(hidden_size, hidden_size))
self.batch_norm3 = nn.BatchNorm1d(hidden_size)
 self.dropout3 = nn.Dropout(0.5)
 self.dense3 = nn.utils.weight_norm(nn.Linear(hidden_size, num_targets))
def forward(self, x):
x = self.batch_norm1(x)
 x = self.dropout1(x)
 x = F.relu(self.dense1(x))
x = self.batch_norm2(x)
 x = self.dropout2(x)
 x = F.relu(self.dense2(x))
x = self.batch_norm3(x)
 x = self.dropout3(x)
 x = self.dense3(x)
 return x
combined.Embarked.mode()<data_type_conversions>
def process_data(data):
data = pd.get_dummies(data, columns=['cp_time','cp_dose'])
 return data
combined["Embarked"].fillna("S", inplace=True )<feature_engineering>
feature_cols = [c for c in process_data(folds ).columns if c not in target_cols]
feature_cols = [c for c in feature_cols if c not in ['kfold','sig_id']]
len(feature_cols )
def process_age_type(row):
age = row.Age
if age <=5:
return "infant"
elif age <=18:
return "adolescent"
elif age <= 24:
return "adult"
elif age <= 44:
return "middle_aged"
elif age <= 64:
return "old"
else:
return "senior"
combined["Age_type"] = combined.apply(process_age_type, axis=1 )<count_missing_values>
DEVICE =('cuda' if torch.cuda.is_available() else 'cpu')
 EPOCHS = 25
BATCH_SIZE = 128
LEARNING_RATE = 1e-3
WEIGHT_DECAY = 1e-5
NFOLDS = 5
EARLY_STOPPING_STEPS = 10
EARLY_STOP = False
num_features=len(feature_cols)
 num_targets=len(target_cols)
 hidden_size=1024
combined.isnull().sum()<filter>
def run_training(fold, seed):
seed_everything(seed)
 train = process_data(folds)
 test_ = process_data(test)
 trn_idx = train[train['kfold'] != fold].index
val_idx = train[train['kfold'] == fold].index
train_df = train[train['kfold'] != fold].reset_index(drop=True)
 valid_df = train[train['kfold'] == fold].reset_index(drop=True)
 x_train, y_train = train_df[feature_cols].values, train_df[target_cols].values
x_valid, y_valid = valid_df[feature_cols].values, valid_df[target_cols].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)
 model = Model(
 num_features=num_features,
num_targets=num_targets,
hidden_size=hidden_size, 
)
 model.to(DEVICE)
 optimizer = torch.optim.Adam(model.parameters() , lr=LEARNING_RATE, weight_decay=WEIGHT_DECAY)
 scheduler = optim.lr_scheduler.OneCycleLR(optimizer=optimizer, pct_start=0.1, div_factor=1e3,
max_lr=1e-2, epochs=EPOCHS, steps_per_epoch=len(trainloader))
loss_fn = nn.BCEWithLogitsLoss()
early_stopping_steps = EARLY_STOPPING_STEPS
early_step = 0
oof = np.zeros(( len(train), target.iloc[:, 1:].shape[1]))
best_loss = np.inf
for epoch in range(EPOCHS):
train_loss = train_fn(model, optimizer,scheduler, loss_fn, trainloader, DEVICE)
 print(f"FOLD: {fold}, EPOCH: {epoch}, train_loss: {train_loss}")
 valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 print(f"FOLD: {fold}, EPOCH: {epoch}, valid_loss: {valid_loss}")
 if valid_loss < best_loss:
best_loss = valid_loss
oof[val_idx] = valid_preds
torch.save(model.state_dict() , f"FOLD{fold}_.pth")
 elif(EARLY_STOP == True):
early_step += 1
if(early_step >= early_stopping_steps):
break
x_test = test_[feature_cols].values
testdataset = TestDataset(x_test)
 testloader = torch.utils.data.DataLoader(testdataset, batch_size=BATCH_SIZE, shuffle=False)
 model = Model(
 num_features=num_features,
num_targets=num_targets,
hidden_size=hidden_size, 
)
 model.load_state_dict(torch.load(f"FOLD{fold}_.pth"))
model.to(DEVICE)
 predictions = np.zeros(( len(test_), target.iloc[:, 1:].shape[1]))
predictions = inference_fn(model, testloader, DEVICE)
 return oof, predictions
combined.loc[889]<filter>
def run_k_fold(NFOLDS, seed):
oof = np.zeros(( len(train), len(target_cols)))
 predictions = np.zeros(( len(test), len(target_cols)))
 for fold in range(NFOLDS):
oof_, pred_ = run_training(fold, seed)
 predictions += pred_ / NFOLDS
oof += oof_
return oof, predictions
test_data[test_data.Fare.isnull() ]<correct_missing_values>
SEED = [0, 1, 2, 3 ,4, 5]
oof = np.zeros(( len(train), len(target_cols)))
 predictions = np.zeros(( len(test), len(target_cols)))
 for seed in SEED:
oof_, predictions_ = run_k_fold(NFOLDS, seed)
 oof += oof_ / len(SEED)
 predictions += predictions_ / len(SEED)
 train[target_cols] = oof
test[target_cols] = predictions
combined.Fare.fillna(combined[combined.Pclass == 3]["Fare"].mode() [0], inplace=True )<feature_engineering>
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])
 score += score_ / target.shape[1]
print("CV log_loss: ", score)
def process_deck(row):
cabin = row.Cabin
if pd.isnull(cabin):
return "U"
else:
return cabin[0]
combined["Deck"] = combined.apply(process_deck, axis=1)
 combined["Deck"].head()<groupby>
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 )