Kaggle competition: Mechanisms of Action (MoA) Prediction
<SOS> metric: MeanColumnwiseLogLoss Kaggle data source: mechanisms-of-action-(moa)-prediction<choose_model_class>
sys.path.append('.. /input/iterativestratification')
 warnings.filterwarnings('ignore')
 sys.path.insert(0, ".. /input/tabnetdevelop/tabnet-develop/")
 create_dataloaders,
create_explain_matrix)
class Attention(Layer):
def __init__(self, step_dim,
W_regularizer=None, b_regularizer=None,
W_constraint=None, b_constraint=None,
bias=True, **kwargs):
self.supports_masking = True
self.init = initializers.get('glorot_uniform')
 self.W_regularizer = regularizers.get(W_regularizer)
 self.b_regularizer = regularizers.get(b_regularizer)
 self.W_constraint = constraints.get(W_constraint)
 self.b_constraint = constraints.get(b_constraint)
 self.bias = bias
self.step_dim = step_dim
self.features_dim = 0
super(Attention, self ).__init__(**kwargs)
 def build(self, input_shape):
assert len(input_shape)== 3
self.W = self.add_weight(( input_shape[-1],),
initializer=self.init,
name='{}_W'.format(self.name),
regularizer=self.W_regularizer,
constraint=self.W_constraint)
 self.features_dim = input_shape[-1]
if self.bias:
self.b = self.add_weight(( input_shape[1],),
initializer='zero',
name='{}_b'.format(self.name),
regularizer=self.b_regularizer,
constraint=self.b_constraint)
 else:
self.b = None
self.built = True
def compute_mask(self, input, input_mask=None):
return None
def call(self, x, mask=None):
features_dim = self.features_dim
step_dim = self.step_dim
eij = K.reshape(K.dot(K.reshape(x,(-1, features_dim)) , K.reshape(self.W,(features_dim, 1))),(-1, step_dim))
if self.bias:
eij += self.b
eij = K.tanh(eij)
 a = K.exp(eij)
 if mask is not None:
a *= K.cast(mask, K.floatx())
 a /= K.cast(K.sum(a, axis=1, keepdims=True)+ K.epsilon() , K.floatx())
 a = K.expand_dims(a)
 weighted_input = x * a
return K.sum(weighted_input, axis=1)
 def compute_output_shape(self, input_shape):
return input_shape[0], self.features_dim<choose_model_class>
def notebook_1_inference() :
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')
 EXP_NAME = 'reconst_pytorch_cv0145_firstpack_1024hidden_addfsnormed'
OMIT_VALIDATION = True
GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
ADD_F = [
'c_mean', 'g_mean', 'c_sum', 'g_sum', 'c_std', 'g_std',
'c_kurt', 'g_kurt', 'c_skew', 'g_skew',
]
len(ADD_F)
 train_features['c_mean'] = train_features[CELLS].values.mean(axis=1)
 test_features['c_mean'] = test_features[CELLS].values.mean(axis=1)
 train_features['g_mean'] = train_features[GENES].values.mean(axis=1)
 test_features['g_mean'] = test_features[GENES].values.mean(axis=1)
 train_features['c_sum'] = train_features[CELLS].sum(axis=1 ).values
test_features['c_sum'] = test_features[CELLS].sum(axis=1 ).values
train_features['g_sum'] = train_features[GENES].sum(axis=1 ).values
test_features['g_sum'] = test_features[GENES].sum(axis=1 ).values
train_features['c_std'] = train_features[CELLS].std(axis=1 ).values
test_features['c_std'] = test_features[CELLS].std(axis=1 ).values
train_features['g_std'] = train_features[GENES].std(axis=1 ).values
test_features['g_std'] = test_features[GENES].std(axis=1 ).values
train_features['c_kurt'] = train_features[CELLS].kurt(axis=1 ).values
test_features['c_kurt'] = test_features[CELLS].kurt(axis=1 ).values
train_features['g_kurt'] = train_features[GENES].kurt(axis=1 ).values
test_features['g_kurt'] = test_features[GENES].kurt(axis=1 ).values
train_features['c_skew'] = train_features[CELLS].skew(axis=1 ).values
test_features['c_skew'] = test_features[CELLS].skew(axis=1 ).values
train_features['g_skew'] = train_features[GENES].skew(axis=1 ).values
test_features['g_skew'] = test_features[GENES].skew(axis=1 ).values

 def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 seed_everything(seed=42)
 for col in(GENES + CELLS + ADD_F):
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]
n_comp = 600
gen_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[GENES])
 train2 = gen_pca.transform(train_features[GENES]); test2 = gen_pca.transform(test_features[GENES])
 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)
 n_comp = 50
cell_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[CELLS])
 train2 = cell_pca.transform(train_features[CELLS]); test2 = cell_pca.transform(test_features[CELLS])
 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)
 var_thresh = VarianceThreshold(0.8 ).fit(train_features.iloc[:,4:])
 train_features_transformed = var_thresh.transform(train_features.iloc[:,4:])
 test_features_transformed = var_thresh.transform(test_features.iloc[:,4:])
 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 = 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.tolist() ].reset_index(drop=True)
 target_pseudo = train[train_targets_scored.columns.tolist() ].reset_index(drop=True)
 train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1)
 target_cols = target.drop(columns='sig_id' ).columns.values.tolist()
folds = train.copy()
mskf = MultilabelStratifiedKFold(n_splits=7)
 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
print(train.shape)
 print(folds.shape)
 print(test.shape)
 print(target.shape)
 print(sample_submission.shape)
 MIN_LOSS = 1e-5
GRAD_NORM = 10.0
def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 seed_everything(seed=42)
 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
def train_fn(model, optimizer, scheduler, loss_fn, dataloader, device, epoch, use_scheduling=True):
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()
if(optimizer.param_groups[0]['lr'] > MIN_LOSS or epoch < 3)and use_scheduling:
scheduler.step()
final_loss += loss.item()
final_loss /= len(dataloader)
 return final_loss
def valid_fn(model, loss_fn, dataloader, device, scheduler=None):
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)
 if scheduler is not None:
scheduler.step(final_loss)
 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
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
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.dense1 = nn.utils.weight_norm(nn.Linear(num_features, hidden_size))
self.batch_norm2 = nn.BatchNorm1d(hidden_size)
 self.dropout2 = nn.Dropout(0.26)
 self.dense2 = nn.utils.weight_norm(nn.Linear(hidden_size, hidden_size))
self.batch_norm3 = nn.BatchNorm1d(hidden_size)
 self.dropout3 = nn.Dropout(0.26)
 self.dense3 = nn.utils.weight_norm(nn.Linear(hidden_size, num_targets))
def recalibrate_layer(self, layer):
if(torch.isnan(layer.weight_v ).sum() > 0):
print('recalibrate layer.weight_v')
 layer.weight_v = torch.nn.Parameter(torch.where(torch.isnan(layer.weight_v), torch.zeros_like(layer.weight_v), layer.weight_v))
layer.weight_v = torch.nn.Parameter(layer.weight_v + 1e-7)
 if(torch.isnan(layer.weight ).sum() > 0):
print('recalibrate layer.weight')
 layer.weight = torch.where(torch.isnan(layer.weight), torch.zeros_like(layer.weight), layer.weight)
 layer.weight += 1e-7
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 = self.dense3(x)
 return x
class ResModel(nn.Module):
def __init__(self, num_features, num_targets, hidden_size=None):
super(ResModel, self ).__init__()
self.answer1 = nn.Sequential(
 nn.BatchNorm1d(num_features),
nn.Dropout(0.2),
nn.Linear(num_features, 512), nn.ELU() ,
nn.BatchNorm1d(512),
nn.Linear(512, 256), nn.ELU() 
)
 self.answer2 = nn.Sequential(
 nn.BatchNorm1d(256 + num_features),
nn.Dropout(0.3),
nn.Linear(256 + num_features, 512), nn.ReLU() ,
nn.BatchNorm1d(512),
nn.Linear(512, 512), nn.ELU() ,
nn.BatchNorm1d(512),
nn.Linear(512, 256), nn.ReLU() ,
nn.BatchNorm1d(256),
nn.Linear(256, 256), nn.ELU() , 
)
 self.answer3 = nn.Sequential(
 nn.BatchNorm1d(256),
nn.Linear(256, 256), nn.SELU() ,
nn.BatchNorm1d(256),
nn.Linear(256, 206), nn.SELU() ,
nn.BatchNorm1d(206),
nn.Linear(206, num_targets)
)
 def recalibrate_layer(self, layer):
if(torch.isnan(layer.weight_v ).sum() > 0):
print('recalibrate layer.weight_v')
 layer.weight_v = torch.nn.Parameter(torch.where(torch.isnan(layer.weight_v), torch.zeros_like(layer.weight_v), layer.weight_v))
layer.weight_v = torch.nn.Parameter(layer.weight_v + 1e-7)
 if(torch.isnan(layer.weight ).sum() > 0):
print('recalibrate layer.weight')
 layer.weight = torch.where(torch.isnan(layer.weight), torch.zeros_like(layer.weight), layer.weight)
 layer.weight += 1e-7
def forward(self, x):
ans1 = self.answer1(x)
 ans1_x = torch.cat(( ans1, x), dim=-1)
 ans_2 = self.answer2(ans1_x)
 ans1_mean_ans_2 =(ans1 + ans_2)/ 2
out = self.answer3(ans1_mean_ans_2)
 return out
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))
def process_data(data):
data = pd.get_dummies(data, columns=['cp_time','cp_dose'])
 return data
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)
 DEVICE =('cuda' if torch.cuda.is_available() else 'cpu')
 EPOCHS = 60
BATCH_SIZE = 128
LEARNING_RATE = 1e-3
WEIGHT_DECAY = 1e-5
NFOLDS = 7
EARLY_STOPPING_STEPS = 10
EARLY_STOP = False
SWA_MODELS = 3
USE_PSEUDO = False
num_features=len(feature_cols)
 num_targets=len(target_cols)
 hidden_size=1024
print(DEVICE)
 def run_training(fold, seed, oof):
save_model_path = f".. /input/lish-moa-final-models/{EXP_NAME}/{EXP_NAME}/seed_{seed}"
seed_everything(seed)
 test_ = process_data(test)
 if not OMIT_VALIDATION:
train = process_data(folds)
 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.astype(float), train_df[target_cols].values
x_valid, y_valid = valid_df[feature_cols].values.astype(float), 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)
 loss_fn = nn.BCEWithLogitsLoss()
x_test = test_[feature_cols].values.astype(float)
 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"{save_model_path}/FOLD{fold}_.pth", map_location='cpu'))
model.to(DEVICE)
 predictions = np.zeros(( len(test_), target.iloc[:, 1:].shape[1]))
predictions = inference_fn(model, testloader, DEVICE)
 if not OMIT_VALIDATION:
valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 oof[val_idx] = valid_preds
print(f"loss : {valid_loss}")
 return oof, predictions
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, temp_pred = run_training(fold, seed, oof)
 predictions += temp_pred
return oof,(predictions / NFOLDS)
 SEED = [0,1,2,3,4,5,6]
result_oof = np.zeros(( len(train), len(target_cols)))
 result_predictions = np.zeros(( len(test), len(target_cols)))
 for seed in SEED:
fold_oof, fold_predictions = run_k_fold(NFOLDS, seed)
 result_oof += fold_oof
result_predictions += fold_predictions
train[target_cols] =(result_oof / len(SEED))
test[target_cols] =(result_predictions / len(SEED))
if not OMIT_VALIDATION:
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_ / y_true.shape[1]
print("CV log_loss: ", score)
 sub = sample_submission.drop(columns=target_cols ).merge(test[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 return sub
def textv1() :
inp = Input(shape =(max_len,))
x = Embedding(max_features + 1, embed_size, weights = [embedding_matrix], trainable = True )(inp)
 x = SpatialDropout1D(0.3 )(x)
 x = Bidirectional(CuDNNGRU(256, return_sequences = True))(x)
 x = Attention(max_len )(x)
 x = BatchNormalization()(x)
 x = Dense(128, activation='relu' )(x)
 x = Dropout(0.5 )(x)
 x = Dense(num_class, activation = "softmax" )(x)
 model = Model(inputs = inp, outputs = x)
 return model
model1 = textv1()
model1.summary()<choose_model_class>
def notebook_2_inference() :
EXP_NAME = 'first_of_threemodels_baseline'
OMIT_VALIDATION = True
data_dir = '.. /input/lish-moa/'
os.listdir(data_dir)
 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))
train_features2=train_features.copy()
test_features2=test_features.copy()
GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
qt = QuantileTransformer(n_quantiles=100,random_state=42,output_distribution='normal')
 qt.fit(pd.DataFrame(train_features[GENES+CELLS]))
train_features[GENES+CELLS] = qt.transform(train_features[GENES+CELLS])
 test_features[GENES+CELLS] = qt.transform(test_features[GENES+CELLS])
 def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 seed_everything(seed=42)
 n_comp = 600
gen_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[GENES])
 train2 = gen_pca.transform(train_features[GENES]); test2 = gen_pca.transform(test_features[GENES])
 train_gpca = pd.DataFrame(train2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 test_gpca = pd.DataFrame(test2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train_gpca), axis=1)
 test_features = pd.concat(( test_features, test_gpca), axis=1)
 n_comp = 50
cell_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[CELLS])
 train2 = cell_pca.transform(train_features[CELLS]); test2 = cell_pca.transform(test_features[CELLS])
 train_cpca = pd.DataFrame(train2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 test_cpca = pd.DataFrame(test2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train_cpca), axis=1)
 test_features = pd.concat(( test_features, test_cpca), axis=1)
 var_thresh = VarianceThreshold(0.85 ).fit(train_features.iloc[:,4:])
 train_features_transformed = var_thresh.transform(train_features.iloc[:,4:])
 test_features_transformed = var_thresh.transform(test_features.iloc[:,4:])
 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)
 def fe_cluster(train, test, n_clusters_g = 22, n_clusters_c = 4, SEED = 42):
features_g = GENES
features_c = CELLS
def create_cluster(train, test, features, kind = 'g', n_clusters = n_clusters_g):
train_ = train[features].copy()
test_ = test[features].copy()
kmeans = KMeans(n_clusters = n_clusters, random_state = SEED ).fit(train_)
 train[f'clusters_{kind}'] = kmeans.predict(train_.values)
 test[f'clusters_{kind}'] = kmeans.predict(test_.values)
 train = pd.get_dummies(train, columns = [f'clusters_{kind}'])
 test = pd.get_dummies(test, columns = [f'clusters_{kind}'])
 return train, test
train, test = create_cluster(train, test, features_g, kind = 'g', n_clusters = n_clusters_g)
 train, test = create_cluster(train, test, features_c, kind = 'c', n_clusters = n_clusters_c)
 return train, test
train_features2 ,test_features2=fe_cluster(train_features2,test_features2)
 train_pca=pd.concat(( train_gpca,train_cpca),axis=1)
 test_pca=pd.concat(( test_gpca,test_cpca),axis=1)
 def fe_cluster_pca(train, test,n_clusters=5,SEED = 42):
kmeans = KMeans(n_clusters = n_clusters, random_state = SEED ).fit(train)
 train[f'clusters_pca'] = kmeans.predict(train.values)
 test[f'clusters_pca'] = kmeans.predict(test.values)
 train = pd.get_dummies(train, columns = [f'clusters_pca'])
 test = pd.get_dummies(test, columns = [f'clusters_pca'])
 return train, test
train_cluster_pca ,test_cluster_pca = fe_cluster_pca(train_pca,test_pca)
 train_cluster_pca = train_cluster_pca.iloc[:,650:]
test_cluster_pca = test_cluster_pca.iloc[:,650:]
train_features_cluster=train_features2.iloc[:,876:]
test_features_cluster=test_features2.iloc[:,876:]
gsquarecols=['g-574','g-211','g-216','g-0','g-255','g-577','g-153','g-389','g-60','g-370','g-248','g-167','g-203','g-177','g-301','g-332','g-517','g-6','g-744','g-224','g-162','g-3','g-736','g-486','g-283','g-22','g-359','g-361','g-440','g-335','g-106','g-307','g-745','g-146','g-416','g-298','g-666','g-91','g-17','g-549','g-145','g-157','g-768','g-568','g-396']
def fe_stats(train, test):
features_g = GENES
features_c = CELLS
for df in train, test:
df['g_sum'] = df[features_g].sum(axis = 1)
 df['g_mean'] = df[features_g].mean(axis = 1)
 df['g_std'] = df[features_g].std(axis = 1)
 df['g_kurt'] = df[features_g].kurtosis(axis = 1)
 df['g_skew'] = df[features_g].skew(axis = 1)
 df['c_sum'] = df[features_c].sum(axis = 1)
 df['c_mean'] = df[features_c].mean(axis = 1)
 df['c_std'] = df[features_c].std(axis = 1)
 df['c_kurt'] = df[features_c].kurtosis(axis = 1)
 df['c_skew'] = df[features_c].skew(axis = 1)
 df['gc_sum'] = df[features_g + features_c].sum(axis = 1)
 df['gc_mean'] = df[features_g + features_c].mean(axis = 1)
 df['gc_std'] = df[features_g + features_c].std(axis = 1)
 df['gc_kurt'] = df[features_g + features_c].kurtosis(axis = 1)
 df['gc_skew'] = df[features_g + features_c].skew(axis = 1)
 df['c52_c42'] = df['c-52'] * df['c-42']
df['c13_c73'] = df['c-13'] * df['c-73']
df['c26_c13'] = df['c-23'] * df['c-13']
df['c33_c6'] = df['c-33'] * df['c-6']
df['c11_c55'] = df['c-11'] * df['c-55']
df['c38_c63'] = df['c-38'] * df['c-63']
df['c38_c94'] = df['c-38'] * df['c-94']
df['c13_c94'] = df['c-13'] * df['c-94']
df['c4_c52'] = df['c-4'] * df['c-52']
df['c4_c42'] = df['c-4'] * df['c-42']
df['c13_c38'] = df['c-13'] * df['c-38']
df['c55_c2'] = df['c-55'] * df['c-2']
df['c55_c4'] = df['c-55'] * df['c-4']
df['c4_c13'] = df['c-4'] * df['c-13']
df['c82_c42'] = df['c-82'] * df['c-42']
df['c66_c42'] = df['c-66'] * df['c-42']
df['c6_c38'] = df['c-6'] * df['c-38']
df['c2_c13'] = df['c-2'] * df['c-13']
df['c62_c42'] = df['c-62'] * df['c-42']
df['c90_c55'] = df['c-90'] * df['c-55']
for feature in features_c:
df[f'{feature}_squared'] = df[feature] ** 2
for feature in gsquarecols:
df[f'{feature}_squared'] = df[feature] ** 2
return train, test
train_features2,test_features2=fe_stats(train_features2,test_features2)
 train_features_stats=train_features2.iloc[:,902:]
test_features_stats=test_features2.iloc[:,902:]
train_features = pd.concat(( train_features, train_features_cluster,train_cluster_pca,train_features_stats), axis=1)
 test_features = pd.concat(( test_features, test_features_cluster,test_cluster_pca,test_features_stats), axis=1)
 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)
 train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1)
 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))
def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 seed_everything(seed=42)
 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
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
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
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))
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]
def process_data(data):
data = pd.get_dummies(data, columns=['cp_time','cp_dose'])
 return data
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)
 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
model = Model(num_features, num_all_targets)
 model
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()
def run_training(fold_id, seed_id):
seed_everything(seed_id)
 save_model_path = f".. /input/lish-moa-final-models/{EXP_NAME}/{EXP_NAME}/seed_{seed_id}"
if not OMIT_VALIDATION:
train_ = process_data(train)
 test_ = process_data(test)
 kfold_col = f'kfold_{seed_id}'
if not OMIT_VALIDATION:
val_idx = train_[train_[kfold_col] == fold_id].index
if not OMIT_VALIDATION:
valid_df = train_[train_[kfold_col] == fold_id].reset_index(drop=True)
 model = Model(num_features, num_targets)
 model.load_state_dict(torch.load(f"{save_model_path}/SCORED_ONLY_FOLD{fold_id}_.pth"))
model.to(DEVICE)
 oof = np.zeros(( len(train), num_targets))
if not OMIT_VALIDATION:
x_valid, y_valid = valid_df[feature_cols].values, valid_df[target_cols].values
valid_dataset = MoADataset(x_valid, y_valid)
 validloader = torch.utils.data.DataLoader(valid_dataset, batch_size=BATCH_SIZE, shuffle=False)
 loss_fn = nn.BCEWithLogitsLoss()
valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 oof[val_idx] = valid_preds
print(f"loss : {valid_loss}")
 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
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
SEED = [0,1,2,3,4,5,6]
result_oof = np.zeros(( len(train), len(target_cols)))
 result_predictions = np.zeros(( len(test), len(target_cols)))
 for seed in SEED:
fold_oof, fold_predictions = run_k_fold(NFOLDS, seed)
 result_oof += fold_oof
result_predictions += fold_predictions
train[target_cols] =(result_oof / len(SEED))
test[target_cols] =(result_predictions / len(SEED))
if not OMIT_VALIDATION:
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 / y_pred.shape[1]
print("CV log_loss: ", score)
 sub = sample_submission.drop(columns=target_cols ).merge(test[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 return sub
def textv2() :
inp = Input(shape =(max_len,))
x1 = Embedding(max_features + 1, embed_size, weights = [embedding_matrix], trainable = True )(inp)
 x1 = SpatialDropout1D(0.3 )(x1)
 x_gru = Bidirectional(CuDNNGRU(128, return_sequences = True))(x1)
 x_conv1 = Conv1D(32, kernel_size=4, padding='valid', kernel_initializer='he_uniform' )(x_gru)
 avg_pool1_gru = GlobalAveragePooling1D()(x_conv1)
 max_pool1_gru = GlobalMaxPooling1D()(x_conv1)
 x_conv2 = Conv1D(32, kernel_size=3, padding='valid', kernel_initializer='he_uniform' )(x_gru)
 avg_pool2_gru = GlobalAveragePooling1D()(x_conv2)
 max_pool2_gru = GlobalMaxPooling1D()(x_conv2)
 x_lstm = Bidirectional(CuDNNLSTM(128, return_sequences = True))(x1)
 x_conv3 = Conv1D(32, kernel_size=4, padding='valid', kernel_initializer='he_uniform' )(x_lstm)
 avg_pool1_lstm = GlobalAveragePooling1D()(x_conv3)
 max_pool1_lstm = GlobalMaxPooling1D()(x_conv3)
 x_conv4 = Conv1D(32, kernel_size=3, padding='valid', kernel_initializer='he_uniform' )(x_lstm)
 avg_pool2_lstm = GlobalAveragePooling1D()(x_conv4)
 max_pool2_lstm = GlobalMaxPooling1D()(x_conv4)
 x = concatenate([avg_pool1_gru, max_pool1_gru, avg_pool2_gru, max_pool2_gru,
avg_pool1_lstm, max_pool1_lstm, avg_pool2_lstm, max_pool2_lstm])
 x = BatchNormalization()(x)
 x = Dense(128, activation='relu' )(x)
 x = Dropout(0.5 )(x)
 x = Dense(num_class, activation = "softmax" )(x)
 model = Model(inputs = inp, outputs = x)
 return model 
<choose_model_class>
def notebook_3_inference() :
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')
 submission = pd.read_csv('.. /input/lish-moa/sample_submission.csv')
 GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
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]
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)
 n_comp = 600
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)
 n_comp = 50
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)
 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)
 def get_ratio_labels(df):
columns = list(df.columns)
 columns.pop(0)
 ratios = []
toremove = []
for c in columns:
counts = df[c].value_counts()
if len(counts)!= 1:
ratios.append(counts[0]/counts[1])
 else:
toremove.append(c)
 print(f"remove {len(toremove)} columns")
 for t in toremove:
columns.remove(t)
 return columns, np.array(ratios ).astype(np.int32)
 columns, ratios = get_ratio_labels(train_targets_scored)
 columns_nonscored, ratios_nonscored = get_ratio_labels(train_targets_nonscored)
 remove_vehicle=True
def transform_data(train, test, col, normalize=True, removed_vehicle=False):

 mapping = {"cp_type":{"trt_cp": 0, "ctl_vehicle":1},
"cp_time":{48:0, 72:1, 24:2},
"cp_dose":{"D1":0, "D2":1}}
if removed_vehicle:
categories_tr = np.stack([ train[c].apply(lambda x: mapping[c][x] ).values for c in col[1:3]], axis=1)
 categories_test = np.stack([ test[c].apply(lambda x: mapping[c][x] ).values for c in col[1:3]], axis=1)
 else:
categories_tr = np.stack([ train[c].apply(lambda x: mapping[c][x] ).values for c in col[:3]], axis=1)
 categories_test = np.stack([ test[c].apply(lambda x: mapping[c][x] ).values for c in col[:3]], axis=1)
 max_ = 10.
 min_ = -10.
 if removed_vehicle:
numerical_tr = train[col[3:]].values
numerical_test = test[col[3:]].values
else:
numerical_tr = train[col[3:]].values
numerical_test = test[col[3:]].values
if normalize:
numerical_tr =(numerical_tr-min_)/(max_ - min_)
 numerical_test =(numerical_test-min_)/(max_ - min_)
 return categories_tr, categories_test, numerical_tr, numerical_test
col_features = list(train_features.columns)[1:]
cat_tr, cat_test, numerical_tr, numerical_test = transform_data(train_features, test_features, col_features, normalize=False, removed_vehicle=remove_vehicle)
 targets_tr = train_targets_scored[columns].values.astype(np.float32)
 targets2_tr = train_targets_nonscored[columns_nonscored].values.astype(np.float32)
 def inference_fn(model, X ,verbose=True):
with torch.no_grad() :
y_preds = model.predict(X)
 y_preds = torch.sigmoid(torch.as_tensor(y_preds)).numpy()
return y_preds
def log_loss_score(actual, predicted, eps=1e-15):

 p1 = actual * np.log(predicted+eps)
 p0 =(1-actual)* np.log(1-predicted+eps)
 loss = p0 + p1
return -loss.mean()
def log_loss_multi(y_true, y_pred):
M = y_true.shape[1]
results = np.zeros(M)
 for i in range(M):
results[i] = log_loss_score(y_true[:,i], y_pred[:,i])
 return results.mean()
def check_targets(targets):
for i in range(targets.shape[1]):
if len(np.unique(targets[:,i])) != 2:
return False
return True
def auc_multi(y_true, y_pred):
M = y_true.shape[1]
results = np.zeros(M)
 for i in range(M):
try:
results[i] = roc_auc_score(y_true[:,i], y_pred[:,i])
 except:
pass
return results.mean()
class TabModel(BaseEstimator):
def __init__(self, n_d=8, n_a=8, n_steps=3, gamma=1.3, cat_idxs=[], cat_dims=[], cat_emb_dim=1,
n_independent=2, n_shared=2, epsilon=1e-15, momentum=0.02,
lambda_sparse=1e-3, seed=0,
clip_value=1, verbose=1,
optimizer_fn=torch.optim.Adam,
optimizer_params=dict(lr=2e-2),
scheduler_params=None, scheduler_fn=None,
mask_type="sparsemax",
input_dim=None, output_dim=None,
device_name='auto'):

 self.n_d = n_d
self.n_a = n_a
self.n_steps = n_steps
self.gamma = gamma
self.cat_idxs = cat_idxs
self.cat_dims = cat_dims
self.cat_emb_dim = cat_emb_dim
self.n_independent = n_independent
self.n_shared = n_shared
self.epsilon = epsilon
self.momentum = momentum
self.lambda_sparse = lambda_sparse
self.clip_value = clip_value
self.verbose = verbose
self.optimizer_fn = optimizer_fn
self.optimizer_params = optimizer_params
self.device_name = device_name
self.scheduler_params = scheduler_params
self.scheduler_fn = scheduler_fn
self.mask_type = mask_type
self.input_dim = input_dim
self.output_dim = output_dim
self.batch_size = 1024
self.seed = seed
torch.manual_seed(self.seed)
 if device_name == 'auto':
if torch.cuda.is_available() :
device_name = 'cuda'
else:
device_name = 'cpu'
self.device = torch.device(device_name)
 print(f"Device used : {self.device}")
 @abstractmethod
def construct_loaders(self, X_train, y_train, X_valid, y_valid,
weights, batch_size, num_workers, drop_last):

 raise NotImplementedError('users must define construct_loaders to use this base class')
 def init_network(
 self,
input_dim,
output_dim,
n_d,
n_a,
n_steps,
gamma,
cat_idxs,
cat_dims,
cat_emb_dim,
n_independent,
n_shared,
epsilon,
virtual_batch_size,
momentum,
device_name,
mask_type, 
):
self.network = tab_network.TabNet(
 input_dim,
output_dim,
n_d=n_d,
n_a=n_a,
n_steps=n_steps,
gamma=gamma,
cat_idxs=cat_idxs,
cat_dims=cat_dims,
cat_emb_dim=cat_emb_dim,
n_independent=n_independent,
n_shared=n_shared,
epsilon=epsilon,
virtual_batch_size=virtual_batch_size,
momentum=momentum,
device_name=device_name,
mask_type=mask_type ).to(self.device)
 self.reducing_matrix = create_explain_matrix(
 self.network.input_dim,
self.network.cat_emb_dim,
self.network.cat_idxs,
self.network.post_embed_dim)
 def fit(self, X_train, y_train, X_valid=None, y_valid=None, loss_fn=None,
weights=0, max_epochs=100, patience=10, batch_size=1024,
virtual_batch_size=128, num_workers=0, drop_last=False):

 self.update_fit_params(X_train, y_train, X_valid, y_valid, loss_fn,
weights, max_epochs, patience, batch_size,
virtual_batch_size, num_workers, drop_last)
 train_dataloader, valid_dataloader = self.construct_loaders(X_train,
y_train,
X_valid,
y_valid,
self.updated_weights,
self.batch_size,
self.num_workers,
self.drop_last)
 self.init_network(
 input_dim=self.input_dim,
output_dim=self.output_dim,
n_d=self.n_d,
n_a=self.n_a,
n_steps=self.n_steps,
gamma=self.gamma,
cat_idxs=self.cat_idxs,
cat_dims=self.cat_dims,
cat_emb_dim=self.cat_emb_dim,
n_independent=self.n_independent,
n_shared=self.n_shared,
epsilon=self.epsilon,
virtual_batch_size=self.virtual_batch_size,
momentum=self.momentum,
device_name=self.device_name,
mask_type=self.mask_type 
)
 self.optimizer = self.optimizer_fn(self.network.parameters() ,
**self.optimizer_params)
 if self.scheduler_fn:
self.scheduler = self.scheduler_fn(self.optimizer, **self.scheduler_params)
 else:
self.scheduler = None
self.losses_train = []
self.losses_valid = []
self.learning_rates = []
self.metrics_train = []
self.metrics_valid = []
if self.verbose > 0:
print("Will train until validation stopping metric",
f"hasn't improved in {self.patience} rounds.")
 msg_epoch = f'| EPOCH | train | valid | total time(s)'
print('---------------------------------------')
 print(msg_epoch)
 total_time = 0
while(self.epoch < self.max_epochs and
self.patience_counter < self.patience):
starting_time = time.time()
self.learning_rates.append(self.optimizer.param_groups[-1]["lr"])
 fit_metrics = self.fit_epoch(train_dataloader, valid_dataloader)
 self.losses_train.append(fit_metrics['train']['loss_avg'])
 self.losses_valid.append(fit_metrics['valid']['total_loss'])
 self.metrics_train.append(fit_metrics['train']['stopping_loss'])
 self.metrics_valid.append(fit_metrics['valid']['stopping_loss'])
 stopping_loss = fit_metrics['valid']['stopping_loss']
if stopping_loss < self.best_cost:
self.best_cost = stopping_loss
self.patience_counter = 0
self.best_network = deepcopy(self.network)
 has_improved = True
else:
self.patience_counter += 1
has_improved=False
self.epoch += 1
total_time += time.time() - starting_time
if self.verbose > 0:
if self.epoch % self.verbose == 0:
separator = "|"
msg_epoch = f"| {self.epoch:<5} | "
msg_epoch += f" {fit_metrics['train']['stopping_loss']:.5f}"
msg_epoch += f' {separator:<2} '
msg_epoch += f" {fit_metrics['valid']['stopping_loss']:.5f}"
msg_epoch += f' {separator:<2} '
msg_epoch += f" {np.round(total_time, 1):<10}"
msg_epoch += f" {has_improved}"
print(msg_epoch)
 if self.verbose > 0:
if self.patience_counter == self.patience:
print(f"Early stopping occured at epoch {self.epoch}")
 print(f"Training done in {total_time:.3f} seconds.")
 print('---------------------------------------')
 self.history = {"train": {"loss": self.losses_train,
"metric": self.metrics_train,
"lr": self.learning_rates},
"valid": {"loss": self.losses_valid,
"metric": self.metrics_valid}}
self.load_best_model()
self._compute_feature_importances(train_dataloader)
 def save_model(self, path):

 saved_params = {}
for key, val in self.get_params().items() :
if isinstance(val, type):
continue
else:
saved_params[key] = val
Path(path ).mkdir(parents=True, exist_ok=True)
 with open(Path(path ).joinpath("model_params.json"), "w", encoding="utf8")as f:
json.dump(saved_params, f)
 torch.save(self.network.state_dict() , Path(path ).joinpath("network.pt"))
shutil.make_archive(path, 'zip', path)
 shutil.rmtree(path)
 print(f"Successfully saved model at {path}.zip")
 return f"{path}.zip"
def load_model(self, filepath):
try:
try:
with zipfile.ZipFile(filepath)as z:
with z.open("model_params.json")as f:
loaded_params = json.load(f)
 with z.open("network.pt")as f:
try:
saved_state_dict = torch.load(f)
 except io.UnsupportedOperation:
saved_state_dict = torch.load(io.BytesIO(f.read()))
except:
with open(os.path.join(filepath, "model_params.json")) as f:
loaded_params = json.load(f)
 saved_state_dict = torch.load(os.path.join(filepath, "network.pt"), map_location="cpu")
 except KeyError:
raise KeyError("Your zip file is missing at least one component")
 if torch.cuda.is_available() :
device_name = 'cuda'
else:
device_name = 'cpu'
loaded_params["device_name"] = device_name
self.__init__(**loaded_params)
 self.init_network(
 input_dim=self.input_dim,
output_dim=self.output_dim,
n_d=self.n_d,
n_a=self.n_a,
n_steps=self.n_steps,
gamma=self.gamma,
cat_idxs=self.cat_idxs,
cat_dims=self.cat_dims,
cat_emb_dim=self.cat_emb_dim,
n_independent=self.n_independent,
n_shared=self.n_shared,
epsilon=self.epsilon,
virtual_batch_size=1024,
momentum=self.momentum,
device_name=self.device_name,
mask_type=self.mask_type 
)
 self.network.load_state_dict(saved_state_dict)
 self.network.eval()
return
def fit_epoch(self, train_dataloader, valid_dataloader):

 train_metrics = self.train_epoch(train_dataloader)
 valid_metrics = self.predict_epoch(valid_dataloader)
 fit_metrics = {'train': train_metrics,
'valid': valid_metrics}
return fit_metrics
@abstractmethod
def train_epoch(self, train_loader):

 raise NotImplementedError('users must define train_epoch to use this base class')
 @abstractmethod
def train_batch(self, data, targets):

 raise NotImplementedError('users must define train_batch to use this base class')
 @abstractmethod
def predict_epoch(self, loader):

 raise NotImplementedError('users must define predict_epoch to use this base class')
 @abstractmethod
def predict_batch(self, data, targets):

 raise NotImplementedError('users must define predict_batch to use this base class')
 def load_best_model(self):
if self.best_network is not None:
self.network = self.best_network
@abstractmethod
def predict(self, X):

 raise NotImplementedError('users must define predict to use this base class')
 def explain(self, X):

 self.network.eval()
dataloader = DataLoader(PredictDataset(X),
batch_size=self.batch_size, shuffle=False)
 for batch_nb, data in enumerate(dataloader):
data = data.to(self.device ).float()
M_explain, masks = self.network.forward_masks(data)
 for key, value in masks.items() :
masks[key] = csc_matrix.dot(value.cpu().detach().numpy() ,
self.reducing_matrix)
 if batch_nb == 0:
res_explain = csc_matrix.dot(M_explain.cpu().detach().numpy() ,
self.reducing_matrix)
 res_masks = masks
else:
res_explain = np.vstack([res_explain,
csc_matrix.dot(M_explain.cpu().detach().numpy() ,
self.reducing_matrix)])
 for key, value in masks.items() :
res_masks[key] = np.vstack([res_masks[key], value])
 return res_explain, res_masks
def _compute_feature_importances(self, loader):
self.network.eval()
feature_importances_ = np.zeros(( self.network.post_embed_dim))
for data, targets in loader:
data = data.to(self.device ).float()
M_explain, masks = self.network.forward_masks(data)
 feature_importances_ += M_explain.sum(dim=0 ).cpu().detach().numpy()
feature_importances_ = csc_matrix.dot(feature_importances_,
self.reducing_matrix)
 self.feature_importances_ = feature_importances_ / np.sum(feature_importances_)
 class TabNetRegressor(TabModel):
def construct_loaders(self, X_train, y_train, X_valid, y_valid, weights,
batch_size, num_workers, drop_last):

 if isinstance(weights, int):
if weights == 1:
raise ValueError("Please provide a list of weights for regression.")
 if isinstance(weights, dict):
raise ValueError("Please provide a list of weights for regression.")
 train_dataloader, valid_dataloader = create_dataloaders(X_train,
y_train,
X_valid,
y_valid,
weights,
batch_size,
num_workers,
drop_last)
 return train_dataloader, valid_dataloader
def update_fit_params(self, X_train, y_train, X_valid, y_valid, loss_fn,
weights, max_epochs, patience,
batch_size, virtual_batch_size, num_workers, drop_last):
if loss_fn is None:
self.loss_fn = torch.nn.functional.mse_loss
else:
self.loss_fn = loss_fn
assert X_train.shape[1] == X_valid.shape[1], "Dimension mismatch X_train X_valid"
self.input_dim = X_train.shape[1]
if len(y_train.shape)== 1:
raise ValueError()
assert y_train.shape[1] == y_valid.shape[1], "Dimension mismatch y_train y_valid"
self.output_dim = y_train.shape[1]
self.updated_weights = weights
self.max_epochs = max_epochs
self.patience = patience
self.batch_size = batch_size
self.virtual_batch_size = virtual_batch_size
self.patience_counter = 0
self.epoch = 0
self.best_cost = np.inf
self.num_workers = num_workers
self.drop_last = drop_last
def train_epoch(self, train_loader):

 self.network.train()
y_preds = []
ys = []
total_loss = 0
for data, targets in train_loader:
batch_outs = self.train_batch(data, targets)
 y_preds.append(batch_outs["y_preds"].cpu().detach().numpy())
 ys.append(batch_outs["y"].cpu().detach().numpy())
 total_loss += batch_outs["loss"]
y_preds = np.vstack(y_preds)
 ys = np.vstack(ys)
 stopping_loss =log_loss_multi(ys, torch.sigmoid(torch.as_tensor(y_preds)).numpy())
 total_loss = total_loss / len(train_loader)
 epoch_metrics = {'loss_avg': total_loss,
'stopping_loss': total_loss,
}
if self.scheduler is not None:
self.scheduler.step()
return epoch_metrics
def train_batch(self, data, targets):

 self.network.train()
data = data.to(self.device ).float()
targets = targets.to(self.device ).float()
self.optimizer.zero_grad()
output, M_loss = self.network(data)
 loss = self.loss_fn(output, targets)
 loss -= self.lambda_sparse*M_loss
loss.backward()
if self.clip_value:
clip_grad_norm_(self.network.parameters() , self.clip_value)
 self.optimizer.step()
loss_value = loss.item()
batch_outs = {'loss': loss_value,
'y_preds': output,
'y': targets}
return batch_outs
def predict_epoch(self, loader):

 y_preds = []
ys = []
self.network.eval()
total_loss = 0
for data, targets in loader:
batch_outs = self.predict_batch(data, targets)
 total_loss += batch_outs["loss"]
y_preds.append(batch_outs["y_preds"].cpu().detach().numpy())
 ys.append(batch_outs["y"].cpu().detach().numpy())
 y_preds = np.vstack(y_preds)
 ys = np.vstack(ys)
 stopping_loss =log_loss_multi(ys, torch.sigmoid(torch.as_tensor(y_preds)).numpy())
 total_loss = total_loss / len(loader)
 epoch_metrics = {'total_loss': total_loss,
'stopping_loss': stopping_loss}
return epoch_metrics
def predict_batch(self, data, targets):

 self.network.eval()
data = data.to(self.device ).float()
targets = targets.to(self.device ).float()
output, M_loss = self.network(data)
 loss = self.loss_fn(output, targets)
 loss -= self.lambda_sparse*M_loss
loss_value = loss.item()
batch_outs = {'loss': loss_value,
'y_preds': output,
'y': targets}
return batch_outs
def predict(self, X):

 self.network.eval()
dataloader = DataLoader(PredictDataset(X),
batch_size=self.batch_size, shuffle=False)
 results = []
for batch_nb, data in enumerate(dataloader):
data = data.to(self.device ).float()
output, M_loss = self.network(data)
 predictions = output.cpu().detach().numpy()
results.append(predictions)
 res = np.vstack(results)
 return res
class Config(object):
def __init__(self):
self.num_class = targets_tr.shape[1]
self.verbose=False
self.device = "cuda" if torch.cuda.is_available() else "cpu"
self.SPLITS = 10
self.EPOCHS = 200
self.num_ensembling = 1
self.seed = 0
self.cat_emb_dim=[1] * cat_tr.shape[1]
self.cats_idx = list(range(cat_tr.shape[1]))
self.cat_dims = [len(np.unique(cat_tr[:, i])) for i in range(cat_tr.shape[1])]
self.num_numericals= numerical_tr.shape[1]
self.save_name = ".. /input/tabnet-smoothing/tabnet_raw_step1"
self.strategy = "KFOLD"
cfg = Config()
X_test = np.concatenate([cat_test, numerical_test ], axis=1)
 SEED = [0,1,2,3,4,5,6]
if cfg.strategy == "KFOLD":
oof_preds_all = []
oof_targets_all = []
scores_all = []
scores_auc_all= []
preds_test = []
for seed in SEED:
print("
mskf = MultilabelStratifiedKFold(n_splits=5, random_state=cfg.seed+seed, shuffle=True)
 oof_preds = []
oof_targets = []
scores = []
scores_auc = []
p = []
for j,(train_idx, val_idx)in enumerate(mskf.split(np.zeros(len(cat_tr)) , targets_tr)) :
print("FOLDS : ", j)
 X_train, y_train = torch.as_tensor(np.concatenate([cat_tr[train_idx], numerical_tr[train_idx] ], axis=1)) , torch.as_tensor(targets_tr[train_idx])
 X_val, y_val = torch.as_tensor(np.concatenate([cat_tr[val_idx], numerical_tr[val_idx] ], axis=1)) , torch.as_tensor(targets_tr[val_idx])
 model = TabNetRegressor(n_d=24, n_a=24, n_steps=1, gamma=1.3, lambda_sparse=0, cat_dims=cfg.cat_dims, cat_emb_dim=cfg.cat_emb_dim, cat_idxs=cfg.cats_idx, optimizer_fn=torch.optim.Adam,
optimizer_params=dict(lr=2e-2), mask_type='entmax', device_name=cfg.device, scheduler_params=dict(milestones=[ 50,100,150], gamma=0.9), scheduler_fn=torch.optim.lr_scheduler.MultiStepLR)
 name = cfg.save_name + f"_fold{j}_{seed}"
model.load_model(name)
 preds = model.predict(X_val)
 preds = torch.sigmoid(torch.as_tensor(preds)).detach().cpu().numpy()
score = log_loss_multi(y_val, preds)
 temp = model.predict(X_test)
 p.append(torch.sigmoid(torch.as_tensor(temp)).detach().cpu().numpy())
 oof_preds.append(preds)
 oof_targets.append(y_val)
 scores.append(score)
 scores_auc.append(auc_multi(y_val,preds))
print(f"validation fold {j} : {score}")
 p = np.stack(p)
 preds_test.append(p)
 oof_preds_all.append(np.concatenate(oof_preds))
oof_targets_all.append(np.concatenate(oof_targets))
scores_all.append(np.array(scores))
scores_auc_all.append(np.array(scores_auc))
preds_test = np.stack(preds_test)
 if cfg.strategy == "KFOLD":
for i in range(cfg.num_ensembling):
print("CV score fold : ", log_loss_multi(oof_targets_all[i], oof_preds_all[i]))
print("auc mean : ", sum(scores_auc_all[i])/len(scores_auc_all[i]))
submission[columns] = preds_test.mean(1 ).mean(0)
 submission.loc[test_features['cp_type']=='ctl_vehicle', submission.columns[1:]] = 0
return submission
def textv3() :
inp = Input(shape =(max_len,))
x = Embedding(max_features + 1, embed_size, weights = [embedding_matrix], trainable = True )(inp)
 x = SpatialDropout1D(0.3 )(x)
 x = Masking()(x)
 x = LSTM(256 )(x)
 x = BatchNormalization()(x)
 x = Dense(128, activation='relu' )(x)
 x = Dropout(0.5 )(x)
 x = Dense(num_class, activation = "softmax" )(x)
 model = Model(inputs = inp, outputs = x)
 return model 
<split>
def notebook_4_inference() :
FOLDS = 10
EPOCHS = 80
BATCH_SIZE = 124
LR = 0.001
VERBOSE = 0
SEEDS1 = [1, 2, 3, 4, 5, 6, 7]
SEEDS2 = [8, 9, 10, 11, 12, 13, 14]
SEEDS3 = [15, 16, 17, 18, 19, 20, 21]
SEEDS4 = [22, 23, 24, 25, 26, 27, 28]
SEEDS5 = [29, 30, 31, 32, 33, 34, 35]
def seed_everything(seed):
random.seed(seed)
 np.random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 tf.random.set_seed(seed)
 def mapping_and_filter(train, train_targets, test):
cp_type = {'trt_cp': 0, 'ctl_vehicle': 1}
cp_dose = {'D1': 0, 'D2': 1}
for df in [train, test]:
df['cp_type'] = df['cp_type'].map(cp_type)
 df['cp_dose'] = df['cp_dose'].map(cp_dose)
 train_targets = train_targets[train['cp_type'] == 0].reset_index(drop = True)
 train = train[train['cp_type'] == 0].reset_index(drop = True)
 train_targets.drop(['sig_id'], inplace = True, axis = 1)
 return train, train_targets, test
def scaling(train, test):
features = train.columns[2:]
scaler = RobustScaler()
scaler.fit(pd.concat([train[features], test[features]], axis = 0))
train[features] = scaler.transform(train[features])
 test[features] = scaler.transform(test[features])
 return train, test, features
def fe_pca(train, test, n_components_g = 70, n_components_c = 10, SEED = 123):
features_g = list(train.columns[4:776])
 features_c = list(train.columns[776:876])
 def create_pca(train, test, features, kind = 'g', n_components = n_components_g):
train_ = train[features].copy()
test_ = test[features].copy()
data = pd.concat([train_, test_], axis = 0)
 pca = PCA(n_components = n_components, random_state = SEED)
 data = pca.fit_transform(data)
 columns = [f'pca_{kind}{i + 1}' for i in range(n_components)]
data = pd.DataFrame(data, columns = columns)
 train_ = data.iloc[:train.shape[0]]
test_ = data.iloc[train.shape[0]:].reset_index(drop = True)
 train = pd.concat([train, train_], axis = 1)
 test = pd.concat([test, test_], axis = 1)
 return train, test
train, test = create_pca(train, test, features_g, kind = 'g', n_components = n_components_g)
 train, test = create_pca(train, test, features_c, kind = 'c', n_components = n_components_c)
 return train, test
def fe_stats(train, test):
features_g = list(train.columns[4:776])
 features_c = list(train.columns[776:876])
 for df in [train, test]:
df['g_sum'] = df[features_g].sum(axis = 1)
 df['g_mean'] = df[features_g].mean(axis = 1)
 df['g_std'] = df[features_g].std(axis = 1)
 df['g_kurt'] = df[features_g].kurtosis(axis = 1)
 df['g_skew'] = df[features_g].skew(axis = 1)
 df['c_sum'] = df[features_c].sum(axis = 1)
 df['c_mean'] = df[features_c].mean(axis = 1)
 df['c_std'] = df[features_c].std(axis = 1)
 df['c_kurt'] = df[features_c].kurtosis(axis = 1)
 df['c_skew'] = df[features_c].skew(axis = 1)
 df['gc_sum'] = df[features_g + features_c].sum(axis = 1)
 df['gc_mean'] = df[features_g + features_c].mean(axis = 1)
 df['gc_std'] = df[features_g + features_c].std(axis = 1)
 df['gc_kurt'] = df[features_g + features_c].kurtosis(axis = 1)
 df['gc_skew'] = df[features_g + features_c].skew(axis = 1)
 return train, test
def c_squared(train, test):
features_c = list(train.columns[776:876])
 for df in [train, test]:
for feature in features_c:
df[f'{feature}_squared'] = df[feature] ** 2
return train, test
def mean_log_loss(y_true, y_pred):
y_pred = np.clip(y_pred, 1e-15, 1 - 1e-15)
 metrics = []
for target in range(206):
metrics.append(log_loss(y_true[:, target], y_pred[:, target]))
return np.mean(metrics)
 def create_model_rs(shape1, shape2):
input_1 = tf.keras.layers.Input(shape =(shape1))
input_2 = tf.keras.layers.Input(shape =(shape2))
head_1 = tf.keras.layers.BatchNormalization()(input_1)
 head_1 = tf.keras.layers.Dropout(0.2 )(head_1)
 head_1 = tf.keras.layers.Dense(512, activation = "elu" )(head_1)
 head_1 = tf.keras.layers.BatchNormalization()(head_1)
 input_3 = tf.keras.layers.Dense(256, activation = "elu" )(head_1)
 input_3_concat = tf.keras.layers.Concatenate()([input_2, input_3])
 head_2 = tf.keras.layers.BatchNormalization()(input_3_concat)
 head_2 = tf.keras.layers.Dropout(0.3 )(head_2)
 head_2 = tf.keras.layers.Dense(512, "relu" )(head_2)
 head_2 = tf.keras.layers.BatchNormalization()(head_2)
 head_2 = tf.keras.layers.Dense(512, "elu" )(head_2)
 head_2 = tf.keras.layers.BatchNormalization()(head_2)
 head_2 = tf.keras.layers.Dense(256, "relu" )(head_2)
 head_2 = tf.keras.layers.BatchNormalization()(head_2)
 input_4 = tf.keras.layers.Dense(256, "elu" )(head_2)
 input_4_avg = tf.keras.layers.Average()([input_3, input_4])
 head_3 = tf.keras.layers.BatchNormalization()(input_4_avg)
 head_3 = tf.keras.layers.Dense(256, kernel_initializer = 'lecun_normal', activation = 'selu' )(head_3)
 head_3 = tf.keras.layers.BatchNormalization()(head_3)
 head_3 = tf.keras.layers.Dense(206, kernel_initializer = 'lecun_normal', activation = 'selu' )(head_3)
 head_3 = tf.keras.layers.BatchNormalization()(head_3)
 output = tf.keras.layers.Dense(206, activation = "sigmoid" )(head_3)
 model = tf.keras.models.Model(inputs = [input_1, input_2], outputs = output)
 opt = tf.optimizers.Adam(learning_rate = LR)
 model.compile(optimizer = opt,
loss = tf.keras.losses.BinaryCrossentropy(label_smoothing = 0.0015),
metrics = tf.keras.metrics.BinaryCrossentropy())
 return model
def create_model_5l(shape):
inp = tf.keras.layers.Input(shape =(shape))
x = tf.keras.layers.BatchNormalization()(inp)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(2560, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(2048, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(1524, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(1012, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(780, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.2 )(x)
 out = tf.keras.layers.Dense(206, activation = 'sigmoid' )(x)
 model = tf.keras.models.Model(inputs = inp, outputs = out)
 opt = tf.optimizers.Adam(learning_rate = LR)
 opt = tfa.optimizers.SWA(opt)
 model.compile(optimizer = opt,
loss = tf.keras.losses.BinaryCrossentropy(label_smoothing = 0.0020),
metrics = tf.keras.metrics.BinaryCrossentropy())
 return model
def create_model_4l(shape):
inp = tf.keras.layers.Input(shape =(shape))
x = tf.keras.layers.BatchNormalization()(inp)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(2048, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(1524, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(1012, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4 )(x)
 x = tf.keras.layers.Dense(1012, activation = 'relu' )(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.2 )(x)
 out = tf.keras.layers.Dense(206, activation = 'sigmoid' )(x)
 model = tf.keras.models.Model(inputs = inp, outputs = out)
 opt = tf.optimizers.Adam(learning_rate = LR)
 model.compile(optimizer = opt,
loss = tf.keras.losses.BinaryCrossentropy(label_smoothing = 0.0020),
metrics = tf.keras.metrics.BinaryCrossentropy())
 return model
def create_model_3l(shape):
inp = tf.keras.layers.Input(shape =(shape))
x = tf.keras.layers.BatchNormalization()(inp)
 x = tf.keras.layers.Dropout(0.4914099166744246 )(x)
 x = tfa.layers.WeightNormalization(tf.keras.layers.Dense(1159, activation = 'relu'))(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.18817607797795838 )(x)
 x = tfa.layers.WeightNormalization(tf.keras.layers.Dense(960, activation = 'relu'))(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.12542057776853896 )(x)
 x = tfa.layers.WeightNormalization(tf.keras.layers.Dense(1811, activation = 'relu'))(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.20175242230280122 )(x)
 out = tfa.layers.WeightNormalization(tf.keras.layers.Dense(206, activation = 'sigmoid'))(x)
 model = tf.keras.models.Model(inputs = inp, outputs = out)
 opt = tf.optimizers.Adam(learning_rate = LR)
 opt = tfa.optimizers.Lookahead(opt, sync_period = 10)
 model.compile(optimizer = opt,
loss = tf.keras.losses.BinaryCrossentropy(label_smoothing = 0.0015),
metrics = tf.keras.metrics.BinaryCrossentropy())
 return model
def create_model_2l(shape):
inp = tf.keras.layers.Input(shape =(shape))
x = tf.keras.layers.BatchNormalization()(inp)
 x = tf.keras.layers.Dropout(0.2688628097505064 )(x)
 x = tfa.layers.WeightNormalization(tf.keras.layers.Dense(1292, activation = 'relu'))(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4598218403250696 )(x)
 x = tfa.layers.WeightNormalization(tf.keras.layers.Dense(983, activation = 'relu'))(x)
 x = tf.keras.layers.BatchNormalization()(x)
 x = tf.keras.layers.Dropout(0.4703144018483698 )(x)
 out = tfa.layers.WeightNormalization(tf.keras.layers.Dense(206, activation = 'sigmoid'))(x)
 model = tf.keras.models.Model(inputs = inp, outputs = out)
 opt = tf.optimizers.Adam(learning_rate = LR)
 opt = tfa.optimizers.Lookahead(opt, sync_period = 10)
 model.compile(optimizer = opt,
loss = tf.keras.losses.BinaryCrossentropy(label_smoothing = 0.0015),
metrics = tf.keras.metrics.BinaryCrossentropy())
 return model
def train_and_evaluate(train, test, train_targets, features, start_predictors, SEED = 123, MODEL = '3l'):
seed_everything(SEED)
 oof_pred = np.zeros(( train.shape[0], 206))
test_pred = np.zeros(( test.shape[0], 206))
for fold,(trn_ind, val_ind)in enumerate(MultilabelStratifiedKFold(n_splits = FOLDS,
random_state = SEED,
shuffle = True)\ 
.split(train_targets, train_targets)) :
K.clear_session()
if MODEL == '5l':
model = create_model_5l(len(features))
elif MODEL == '4l':
model = create_model_4l(len(features))
elif MODEL == '3l':
model = create_model_3l(len(features))
elif MODEL == '2l':
model = create_model_2l(len(features))
elif MODEL == "rs":
model = create_model_rs(len(features), len(start_predictors))
early_stopping = tf.keras.callbacks.EarlyStopping(monitor = 'val_binary_crossentropy',
mode = 'min',
patience = 10,
restore_best_weights = False,
verbose = VERBOSE)
 reduce_lr = tf.keras.callbacks.ReduceLROnPlateau(monitor = 'val_binary_crossentropy',
mode = 'min',
factor = 0.3,
patience = 3,
verbose = VERBOSE)
 checkpoint = tf.keras.callbacks.ModelCheckpoint(f'{MODEL}_{fold}_{SEED}.h5',
monitor = 'val_binary_crossentropy',
verbose = VERBOSE,
save_best_only = True,
save_weights_only = True)
 x_train, x_val = train[features].values[trn_ind], train[features].values[val_ind]
y_train, y_val = train_targets.values[trn_ind], train_targets.values[val_ind]
if MODEL == "rs":
x_train_, x_val_ = train[start_predictors].values[trn_ind], train[start_predictors].values[val_ind]
model.fit([x_train, x_train_], y_train,
validation_data =([x_val, x_val_], y_val),
epochs = EPOCHS,
batch_size = BATCH_SIZE,
callbacks = [early_stopping, reduce_lr, checkpoint],
verbose = VERBOSE)
 model.load_weights(f'{MODEL}_{fold}_{SEED}.h5')
 oof_pred[val_ind] = model.predict([x_val, x_val_])
 test_pred += model.predict([test[features].values, test[start_predictors].values])/ FOLDS
else:
model.fit(x_train, y_train,
validation_data =(x_val, y_val),
epochs = EPOCHS,
batch_size = BATCH_SIZE,
callbacks = [early_stopping, reduce_lr, checkpoint],
verbose = VERBOSE)
 model.load_weights(f'{MODEL}_{fold}_{SEED}.h5')
 oof_pred[val_ind] = model.predict(x_val)
 test_pred += model.predict(test[features].values)/ FOLDS
oof_score = mean_log_loss(train_targets.values, oof_pred)
 print(f'Our out of folds mean log loss score is {oof_score}')
 return test_pred, oof_pred
def inference(train, test, train_targets, features, start_predictors, SEED = 123, MODEL = '3l', PATH = '.. /input/moa-3layer'):
seed_everything(SEED)
 oof_pred = np.zeros(( train.shape[0], 206))
test_pred = np.zeros(( test.shape[0], 206))
for fold,(trn_ind, val_ind)in enumerate(MultilabelStratifiedKFold(n_splits = FOLDS,
random_state = SEED,
shuffle = True)\ 
.split(train_targets, train_targets)) :
K.clear_session()
if MODEL == '5l':
model = create_model_5l(len(features))
elif MODEL == '4l':
model = create_model_4l(len(features))
elif MODEL == '3l':
model = create_model_3l(len(features))
elif MODEL == '2l':
model = create_model_2l(len(features))
elif MODEL == "rs":
model = create_model_rs(len(features), len(start_predictors))
x_train, x_val = train[features].values[trn_ind], train[features].values[val_ind]
y_train, y_val = train_targets.values[trn_ind], train_targets.values[val_ind]
model.load_weights('.. /input/moa-5seed/Model_Weights'+'/'+MODEL+'_'+str(fold)+'_'+str(SEED)+'.h5')
 if MODEL == "rs":
x_train_, x_val_ = train[start_predictors].values[trn_ind], train[start_predictors].values[val_ind]
oof_pred[val_ind] = model.predict([x_val, x_val_])
 test_pred += model.predict([test[features].values, test[start_predictors].values])/ FOLDS
else:
oof_pred[val_ind] = model.predict(x_val)
 test_pred += model.predict(test[features].values)/ FOLDS
oof_score = mean_log_loss(train_targets.values, oof_pred)
 print(f'Our out of folds mean log loss score is {oof_score}')
 return test_pred, oof_pred
def run_multiple_seeds(train, test, train_targets, features, start_predictors, SEEDS = [123], MODEL = '3l', PATH = '.. /input/moa-3layer'):
test_pred = []
oof_pred = []
for SEED in SEEDS:
print(f'Using model {MODEL} with seed {SEED} for inference')
 print(f'Trained with {len(features)} features')
 test_pred_, oof_pred_ = inference(train, test, train_targets, features, start_predictors, SEED = SEED, MODEL = MODEL, PATH = PATH)
 test_pred.append(test_pred_)
 oof_pred.append(oof_pred_)
 print('-'*50)
 print('
')
 test_pred = np.average(test_pred, axis = 0)
 oof_pred = np.average(oof_pred, axis = 0)
 seed_log_loss = mean_log_loss(train_targets.values, oof_pred)
 print(f'Our out of folds log loss for our seed blend model is {seed_log_loss}')
 return test_pred, oof_pred
def submission(test_pred):
sample_submission.loc[:, train_targets.columns] = test_pred
sample_submission.loc[test['cp_type'] == 1, train_targets.columns] = 0
return sample_submission
start_predictors = ["g-0", "g-7", "g-8", "g-10", "g-13", "g-17", "g-20", "g-22", "g-24", "g-26", "g-28", "g-29", "g-30", "g-31", "g-32", "g-34", "g-35", "g-36", "g-37", "g-38",
"g-39","g-41", "g-46", "g-48", "g-50", "g-51", "g-52", "g-55", "g-58", "g-59", "g-61", "g-62", "g-63", "g-65", "g-66", "g-67", "g-68", "g-70", "g-72", "g-74",
"g-75", "g-79", "g-83", "g-84", "g-85", "g-86", "g-90", "g-91", "g-94", "g-95", "g-96", "g-97", "g-98", "g-100", "g-102", "g-105", "g-106", "g-112", "g-113",
"g-114", "g-116", "g-121", "g-123", "g-126", "g-128", "g-131", "g-132", "g-134", "g-135", "g-138", "g-139", "g-140", "g-142", "g-144", "g-145", "g-146",
"g-147", "g-148", "g-152", "g-155", "g-157", "g-158", "g-160", "g-163", "g-164", "g-165", "g-170", "g-173", "g-174", "g-175", "g-177", "g-178", "g-181",
"g-183", "g-185", "g-186", "g-189", "g-192", "g-194", "g-195", "g-196", "g-197", "g-199", "g-201", "g-202", "g-206", "g-208", "g-210", "g-213", "g-214",
"g-215", "g-220", "g-226", "g-228", "g-229", "g-235", "g-238", "g-241", "g-242", "g-243", "g-244", "g-245", "g-248", "g-250", "g-251", "g-254", "g-257",
"g-259", "g-261", "g-266", "g-270", "g-271", "g-272", "g-275", "g-278", "g-282", "g-287", "g-288", "g-289", "g-291", "g-293", "g-294", "g-297", "g-298",
"g-301", "g-303", "g-304", "g-306", "g-308", "g-309", "g-310", "g-311", "g-314", "g-315", "g-316", "g-317", "g-320", "g-321", "g-322", "g-327", "g-328",
"g-329", "g-332", "g-334", "g-335", "g-336", "g-337", "g-339", "g-342", "g-344", "g-349", "g-350", "g-351", "g-353", "g-354", "g-355", "g-357", "g-359",
"g-360", "g-364", "g-365", "g-366", "g-367", "g-368", "g-369", "g-374", "g-375", "g-377", "g-379", "g-385", "g-386", "g-390", "g-392", "g-393", "g-400",
"g-402", "g-406", "g-407", "g-409", "g-410", "g-411", "g-414", "g-417", "g-418", "g-421", "g-423", "g-424", "g-427", "g-429", "g-431", "g-432", "g-433",
"g-434", "g-437", "g-439", "g-440", "g-443", "g-449", "g-458", "g-459", "g-460", "g-461", "g-464", "g-467", "g-468", "g-470", "g-473", "g-477", "g-478",
"g-479", "g-484", "g-485", "g-486", "g-488", "g-489", "g-491", "g-494", "g-496", "g-498", "g-500", "g-503", "g-504", "g-506", "g-508", "g-509", "g-512",
"g-522", "g-529", "g-531", "g-534", "g-539", "g-541", "g-546", "g-551", "g-553", "g-554", "g-559", "g-561", "g-562", "g-565", "g-568", "g-569", "g-574",
"g-577", "g-578", "g-586", "g-588", "g-590", "g-594", "g-595", "g-596", "g-597", "g-599", "g-600", "g-603", "g-607", "g-615", "g-618", "g-619", "g-620",
"g-625", "g-628", "g-629", "g-632", "g-634", "g-635", "g-636", "g-638", "g-639", "g-641", "g-643", "g-644", "g-645", "g-646", "g-647", "g-648", "g-663",
"g-664", "g-665", "g-668", "g-669", "g-670", "g-671", "g-672", "g-673", "g-674", "g-677", "g-678", "g-680", "g-683", "g-689", "g-691", "g-693", "g-695",
"g-701", "g-702", "g-703", "g-704", "g-705", "g-706", "g-708", "g-711", "g-712", "g-720", "g-721", "g-723", "g-724", "g-726", "g-728", "g-731", "g-733",
"g-738", "g-739", "g-742", "g-743", "g-744", "g-745", "g-749", "g-750", "g-752", "g-760", "g-761", "g-764", "g-766", "g-768", "g-770", "g-771", "c-0",
"c-1", "c-2", "c-3", "c-4", "c-5", "c-6", "c-7", "c-8", "c-9", "c-10", "c-11", "c-12", "c-13", "c-14", "c-15", "c-16", "c-17", "c-18", "c-19", "c-20",
"c-21", "c-22", "c-23", "c-24", "c-25", "c-26", "c-27", "c-28", "c-29", "c-30", "c-31", "c-32", "c-33", "c-34", "c-35", "c-36", "c-37", "c-38", "c-39",
"c-40", "c-41", "c-42", "c-43", "c-44", "c-45", "c-46", "c-47", "c-48", "c-49", "c-50", "c-51", "c-52", "c-53", "c-54", "c-55", "c-56", "c-57", "c-58",
"c-59", "c-60", "c-61", "c-62", "c-63", "c-64", "c-65", "c-66", "c-67", "c-68", "c-69", "c-70", "c-71", "c-72", "c-73", "c-74", "c-75", "c-76", "c-77",
"c-78", "c-79", "c-80", "c-81", "c-82", "c-83", "c-84", "c-85", "c-86", "c-87", "c-88", "c-89", "c-90", "c-91", "c-92", "c-93", "c-94", "c-95", "c-96",
"c-97", "c-98", "c-99"]
train = pd.read_csv('.. /input/lish-moa/train_features.csv')
 train_targets = pd.read_csv('.. /input/lish-moa/train_targets_scored.csv')
 test = pd.read_csv('.. /input/lish-moa/test_features.csv')
 sample_submission = pd.read_csv('.. /input/lish-moa/sample_submission.csv')
 train, train_targets, test = mapping_and_filter(train, train_targets, test)
 train, test = fe_stats(train, test)
 train, test = c_squared(train, test)
 train, test = fe_pca(train, test, n_components_g = 70, n_components_c = 10, SEED = 123)
 train, test, features = scaling(train, test)
 test_pred_5l, oof_pred_5l = run_multiple_seeds(train, test, train_targets, features, start_predictors, SEEDS = SEEDS1, MODEL = '5l', PATH = '.. /input/moaaaaa/5l')
 test_pred_4l, oof_pred_4l = run_multiple_seeds(train, test, train_targets, features, start_predictors, SEEDS = SEEDS2, MODEL = '4l', PATH = '.. /input/moaaaaa/4l')
 test_pred_3l, oof_pred_3l = run_multiple_seeds(train, test, train_targets, features, start_predictors, SEEDS = SEEDS3, MODEL = '3l', PATH = '.. /input/moaaaaa/3l')
 test_pred_2l, oof_pred_2l = run_multiple_seeds(train, test, train_targets, features, start_predictors, SEEDS = SEEDS4, MODEL = '2l', PATH = '.. /input/moaaaaa/2l')
 test_pred_rs, oof_pred_rs = run_multiple_seeds(train, test, train_targets, features, start_predictors, SEEDS = SEEDS5, MODEL = 'rs', PATH = '.. /input/moaaaaa/rs')
 oof_pred = np.average([oof_pred_5l, oof_pred_4l, oof_pred_3l, oof_pred_2l], axis = 0)
 seed_log_loss = mean_log_loss(train_targets.values, oof_pred)
 print(f'Our final out of folds log loss for our classic dnn blend is {seed_log_loss}')
 test_pred = np.average([test_pred_5l, test_pred_4l, test_pred_3l, test_pred_2l], axis = 0)
 oof_pred = np.average([oof_pred, oof_pred_rs], axis = 0)
 seed_log_loss = mean_log_loss(train_targets.values, oof_pred)
 print(f'Our final out of folds log loss for our classic dnn + dnn resnet type model is {seed_log_loss}')
 test_pred = np.average([test_pred, test_pred_rs], axis = 0)
 sample_submission = submission(test_pred)
 return sample_submission
n_folds=20
epochs=10
verbose=2
batch_size = 64
for i in range(n_folds):
print("Training on Fold: ", i + 1)
 x_train, x_valid, y_train, y_valid = train_test_split(train_set1, y_ohe, test_size = 0.1, random_state = i)
 model1 = textv1()
callbacks = [EarlyStopping(monitor='val_loss', patience=3, verbose=1, min_delta=1e-4),
ModelCheckpoint(filepath='temp1.hdf5', verbose=1,save_best_only=True, mode='auto')]
model1.compile(loss = "categorical_crossentropy", optimizer='adam', metrics = ["accuracy"])
 model1.fit(x_train, y_train, batch_size = batch_size, epochs = epochs, verbose = verbose,
validation_data =(x_valid, y_valid), callbacks = callbacks, shuffle=True)
 model1.load_weights('temp1.hdf5')
 model1.compile(loss = "categorical_crossentropy", optimizer='adam', metrics = ["accuracy"])


 if(i == 0):
train_pred = model1.predict(train_set1, verbose=2)
 test_pred = model1.predict(test_set1, verbose=2)
 else:
train_pred += model1.predict(train_set1, verbose=2)
 test_pred += model1.predict(test_set1, verbose=2)

print("======="*12, end="
")
 train_pred /= n_folds
test_pred /= n_folds<save_to_csv>
def notebook_5_inference() :
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')
 train_drug = pd.read_csv('.. /input/lish-moa/train_drug.csv')
 test_features = pd.read_csv('.. /input/lish-moa/test_features.csv')
 sample_submission = pd.read_csv('.. /input/lish-moa/sample_submission.csv')
 EXP_NAME = 'pytorch-transfer-learning-with-k-folds-by-drug-ids'
OMIT_VALIDATION = True
os.makedirs(f'exp_models/{EXP_NAME}',exist_ok=True)
 GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
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]
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)
 n_comp = 600
gen_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[GENES])
 train2 = gen_pca.transform(train_features[GENES]); test2 = gen_pca.transform(test_features[GENES])
 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)
 n_comp = 50
cell_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[CELLS])
 train2 = cell_pca.transform(train_features[CELLS]); test2 = cell_pca.transform(test_features[CELLS])
 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)
 var_thresh = VarianceThreshold(0.8 ).fit(train_features.iloc[:,4:])
 train_features_transformed = var_thresh.transform(train_features.iloc[:,4:])
 test_features_transformed = var_thresh.transform(test_features.iloc[:,4:])
 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 = 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)
 train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1)
 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)
 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
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
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
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))
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]
def process_data(data):
data = pd.get_dummies(data, columns=['cp_time','cp_dose'])
 return data
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)
 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
folds = train.copy()
mskf = MultilabelStratifiedKFold(n_splits=7)
 for f,(t_idx, v_idx)in enumerate(mskf.split(X=train, y=train[target_cols])) :
folds.loc[v_idx, 'kfold'] = int(f)
 folds['kfold'] = folds['kfold'].astype(int)
 def run_training(fold, seed, oof_df):
save_model_path = f".. /input/illialishmoaweights/{EXP_NAME}/seed_{seed}"
seed_everything(seed)
 test_ = process_data(test)
 x_test = test_[feature_cols].values.astype(float)
 testdataset = TestDataset(x_test)
 testloader = torch.utils.data.DataLoader(testdataset, batch_size=BATCH_SIZE, shuffle=False)
 model = Model(num_features, num_targets)
 model.load_state_dict(torch.load(f"{save_model_path}/SCORED_ONLY_FOLD{fold}_.pth"))
model.to(DEVICE)
 predictions = np.zeros(( len(test_), num_targets))
predictions = inference_fn(model, testloader, DEVICE)
 if not OMIT_VALIDATION:
train = process_data(folds)
 val_idx = train[train['kfold'] == fold].index
valid_df = train[train['kfold'] == fold].reset_index(drop=True)
 x_valid, y_valid = valid_df[feature_cols].values, valid_df[target_cols].values
valid_dataset = MoADataset(x_valid, y_valid)
 validloader = torch.utils.data.DataLoader(valid_dataset, batch_size=BATCH_SIZE, shuffle=False)
 loss_fn = nn.BCEWithLogitsLoss()
valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 oof_df[val_idx] = valid_preds
print(f"loss : {valid_loss}")
 return oof_df, predictions
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, temp_pred = run_training(fold, seed, oof)
 predictions += temp_pred
return oof,(predictions / NFOLDS)
 SEED = [0,1,2,3,4,5,6]
NFOLDS = 7
result_oof = np.zeros(( len(train), len(target_cols)))
 result_predictions = np.zeros(( len(test), len(target_cols)))
 for seed in SEED:
fold_oof, fold_predictions = run_k_fold(NFOLDS, seed)
 result_oof += fold_oof
result_predictions += fold_predictions
train[target_cols] =(result_oof / len(SEED))
test[target_cols] =(result_predictions / len(SEED))
if not OMIT_VALIDATION:
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_ / y_true.shape[1]
print("CV log_loss: ", score)
 sub = sample_submission.drop(columns=target_cols ).merge(test[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 sub
return sub
predictions = np.round(np.argmax(test_pred, axis=1)).astype(int)
 test_set.drop(['ingredients', 'processed'], axis=1)
 sub = pd.DataFrame({'id': test_set['id'], 'cuisine': lb.inverse_transform(predictions)}, columns=['id', 'cuisine'])
 sub.to_csv('predicitions.csv', index=False )<save_to_csv>
def notebook_6_inference() :
OMIT_VALIDATION = True
INFERENCE_FOLDER = '.. /input/alexlishmoamodels/results/'
def load_pickle(file):
return pickle.load(open(INFERENCE_FOLDER + file, 'rb'))
sys.path.append('.. /input/iterativestratification')
 warnings.filterwarnings('ignore')
 os.listdir('.. /input/lish-moa')
 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')
 df = pd.read_csv('.. /input/lish-moa/sample_submission.csv')
 train_features2=train_features.copy()
test_features2=test_features.copy()
GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
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]
def seed_everything(seed_value):
random.seed(seed_value)
 np.random.seed(seed_value)
 torch.manual_seed(seed_value)
 if torch.cuda.is_available() :
torch.cuda.manual_seed(seed_value)
 torch.cuda.manual_seed_all(seed_value)
 torch.backends.cudnn.deterministic = True
torch.backends.cudnn.benchmark = False
seed_everything(42)
 n_comp = 600
gpca = load_pickle('gpca.pkl')
 train2=(gpca.transform(train_features[GENES]))
test2 =(gpca.transform(test_features[GENES]))
train_gpca = pd.DataFrame(train2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 test_gpca = pd.DataFrame(test2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train_gpca), axis=1)
 test_features = pd.concat(( test_features, test_gpca), axis=1)
 n_comp = 50
cpca = load_pickle('cpca.pkl')
 train2=(cpca.transform(train_features[CELLS]))
test2 =(cpca.transform(test_features[CELLS]))
train_cpca = pd.DataFrame(train2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 test_cpca = pd.DataFrame(test2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train_cpca), axis=1)
 test_features = pd.concat(( test_features, test_cpca), axis=1)
 c_n = [f for f in list(train_features.columns)if f not in ['sig_id', 'cp_type', 'cp_time', 'cp_dose']]
mask =(train_features[c_n].var() >= 0.85 ).values
tmp = train_features[c_n].loc[:, mask]
train_features = pd.concat([train_features[['sig_id', 'cp_type', 'cp_time', 'cp_dose']], tmp], axis=1)
 tmp = test_features[c_n].loc[:, mask]
test_features = pd.concat([test_features[['sig_id', 'cp_type', 'cp_time', 'cp_dose']], tmp], axis=1)
 def fe_cluster_genes(train, test, n_clusters_g = 22, SEED = 42):
features_g = GENES
def create_cluster(train, test, features, kind = 'g', n_clusters = n_clusters_g):
train_ = train[features].copy()
test_ = test[features].copy()
kmeans_genes = load_pickle('kmeans_genes.pkl')
 train[f'clusters_{kind}'] = kmeans_genes.predict(train_.values)
 test[f'clusters_{kind}'] = kmeans_genes.predict(test_.values)
 train = pd.get_dummies(train, columns = [f'clusters_{kind}'])
 test = pd.get_dummies(test, columns = [f'clusters_{kind}'])
 return train, test
train, test = create_cluster(train, test, features_g, kind = 'g', n_clusters = n_clusters_g)
 return train, test
train_features2 ,test_features2=fe_cluster_genes(train_features2,test_features2)
 def fe_cluster_cells(train, test, n_clusters_c = 4, SEED = 42):
features_c = CELLS
def create_cluster(train, test, features, kind = 'c', n_clusters = n_clusters_c):
train_ = train[features].copy()
test_ = test[features].copy()
kmeans_cells = load_pickle('kmeans_cells.pkl')
 train[f'clusters_{kind}'] = kmeans_cells.predict(train_.values)
 test[f'clusters_{kind}'] = kmeans_cells.predict(test_.values)
 train = pd.get_dummies(train, columns = [f'clusters_{kind}'])
 test = pd.get_dummies(test, columns = [f'clusters_{kind}'])
 return train, test
train, test = create_cluster(train, test, features_c, kind = 'c', n_clusters = n_clusters_c)
 return train, test
train_features2 ,test_features2=fe_cluster_cells(train_features2,test_features2)
 train_pca=pd.concat(( train_gpca,train_cpca),axis=1)
 test_pca=pd.concat(( test_gpca,test_cpca),axis=1)
 def fe_cluster_pca(train, test,n_clusters=5,SEED = 42):
kmeans_pca = load_pickle('kmeans_pca.pkl')
 train[f'clusters_pca'] = kmeans_pca.predict(train.values)
 test[f'clusters_pca'] = kmeans_pca.predict(test.values)
 train = pd.get_dummies(train, columns = [f'clusters_pca'])
 test = pd.get_dummies(test, columns = [f'clusters_pca'])
 return train, test
train_cluster_pca ,test_cluster_pca = fe_cluster_pca(train_pca,test_pca)
 train_cluster_pca = train_cluster_pca.iloc[:,650:]
test_cluster_pca = test_cluster_pca.iloc[:,650:]
train_features_cluster=train_features2.iloc[:,876:]
test_features_cluster=test_features2.iloc[:,876:]
gsquarecols=['g-574','g-211','g-216','g-0','g-255','g-577','g-153','g-389','g-60','g-370','g-248','g-167','g-203','g-177','g-301','g-332','g-517','g-6','g-744','g-224','g-162','g-3','g-736','g-486','g-283','g-22','g-359','g-361','g-440','g-335','g-106','g-307','g-745','g-146','g-416','g-298','g-666','g-91','g-17','g-549','g-145','g-157','g-768','g-568','g-396']
def fe_stats(train, test):
features_g = GENES
features_c = CELLS
for df in train, test:
df['g_sum'] = df[features_g].sum(axis = 1)
 df['g_mean'] = df[features_g].mean(axis = 1)
 df['g_std'] = df[features_g].std(axis = 1)
 df['g_kurt'] = df[features_g].kurtosis(axis = 1)
 df['g_skew'] = df[features_g].skew(axis = 1)
 df['c_sum'] = df[features_c].sum(axis = 1)
 df['c_mean'] = df[features_c].mean(axis = 1)
 df['c_std'] = df[features_c].std(axis = 1)
 df['c_kurt'] = df[features_c].kurtosis(axis = 1)
 df['c_skew'] = df[features_c].skew(axis = 1)
 df['gc_sum'] = df[features_g + features_c].sum(axis = 1)
 df['gc_mean'] = df[features_g + features_c].mean(axis = 1)
 df['gc_std'] = df[features_g + features_c].std(axis = 1)
 df['gc_kurt'] = df[features_g + features_c].kurtosis(axis = 1)
 df['gc_skew'] = df[features_g + features_c].skew(axis = 1)
 df['c52_c42'] = df['c-52'] * df['c-42']
df['c13_c73'] = df['c-13'] * df['c-73']
df['c26_c13'] = df['c-23'] * df['c-13']
df['c33_c6'] = df['c-33'] * df['c-6']
df['c11_c55'] = df['c-11'] * df['c-55']
df['c38_c63'] = df['c-38'] * df['c-63']
df['c38_c94'] = df['c-38'] * df['c-94']
df['c13_c94'] = df['c-13'] * df['c-94']
df['c4_c52'] = df['c-4'] * df['c-52']
df['c4_c42'] = df['c-4'] * df['c-42']
df['c13_c38'] = df['c-13'] * df['c-38']
df['c55_c2'] = df['c-55'] * df['c-2']
df['c55_c4'] = df['c-55'] * df['c-4']
df['c4_c13'] = df['c-4'] * df['c-13']
df['c82_c42'] = df['c-82'] * df['c-42']
df['c66_c42'] = df['c-66'] * df['c-42']
df['c6_c38'] = df['c-6'] * df['c-38']
df['c2_c13'] = df['c-2'] * df['c-13']
df['c62_c42'] = df['c-62'] * df['c-42']
df['c90_c55'] = df['c-90'] * df['c-55']
for feature in features_c:
df[f'{feature}_squared'] = df[feature] ** 2
for feature in gsquarecols:
df[f'{feature}_squared'] = df[feature] ** 2
return train, test
train_features2,test_features2=fe_stats(train_features2,test_features2)
 train_features_stats=train_features2.iloc[:,902:]
test_features_stats=test_features2.iloc[:,902:]
train_features = pd.concat(( train_features, train_features_cluster,train_cluster_pca,train_features_stats), axis=1)
 test_features = pd.concat(( test_features, test_features_cluster,test_cluster_pca,test_features_stats), axis=1)
 train = train_features.merge(train_targets_nonscored, 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_nonscored.columns]
train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1)
 target_cols = target.drop('sig_id', axis=1 ).columns.values.tolist()
train = pd.get_dummies(train, columns=['cp_time','cp_dose'])
 test_ = pd.get_dummies(test, columns=['cp_time','cp_dose'])
 feature_cols = [c for c in train.columns if c not in target_cols]
feature_cols = [c for c in feature_cols if c not in ['sig_id']]
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
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
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
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(0.2)
 self.dense2 = nn.utils.weight_norm(nn.Linear(hidden_size, hidden_size))
self.batch_norm3 = nn.BatchNorm1d(hidden_size)
 self.dropout3 = nn.Dropout(0.2)
 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.leaky_relu(self.dense1(x), 1e-3)
 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
DEVICE =('cuda' if torch.cuda.is_available() else 'cpu')
 EPOCHS = 26
BATCH_SIZE = 256
LEARNING_RATE = 6e-4
WEIGHT_DECAY = 1e-5
NFOLDS = 7
EARLY_STOPPING_STEPS = 10
EARLY_STOP = True
num_features=len(feature_cols)
 num_targets=len(target_cols)
 hidden_size=2048
def run_training(fold, seed):
seed_everything(seed)
 mskf = MultilabelStratifiedKFold(n_splits=7,random_state=seed)
 for f,(t_idx, v_idx)in enumerate(mskf.split(X=train, y=target)) :
train.loc[v_idx, 'kfold'] = int(f)
 train['kfold'] = train['kfold'].astype(int)
 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.load_state_dict(torch.load(INFERENCE_FOLDER + f"SEED{seed}_FOLD{fold}_nonscored.pth"))
model.to(DEVICE)
 loss_fn = nn.BCEWithLogitsLoss()
oof = np.zeros(( len(train), target.iloc[:, 1:].shape[1]))
if not OMIT_VALIDATION:
valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 print(f"SEED: {seed} ,FOLD: {fold}, valid_loss: {valid_loss}")
 oof[val_idx] = valid_preds
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_), target.iloc[:, 1:].shape[1]))
predictions = inference_fn(model, testloader, DEVICE)
 return oof, predictions
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
SEED = [0,1,2,3,4,5,6]
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
train = train.merge(train_targets_scored, on='sig_id')
 target = train[train_targets_scored.columns]
target_cols = target.drop('sig_id', axis=1 ).columns.values.tolist()
feature_cols = [c for c in train.columns if c not in target_cols]
feature_cols = [c for c in feature_cols if c not in ['sig_id','kfold']]
DEVICE =('cuda' if torch.cuda.is_available() else 'cpu')
 EPOCHS = 26
BATCH_SIZE = 256
LEARNING_RATE = 6e-4
WEIGHT_DECAY = 1e-5
NFOLDS = 7
EARLY_STOPPING_STEPS = 10
EARLY_STOP = True
num_features=len(feature_cols)
 num_targets=len(target_cols)
 hidden_size=2048
def run_training(fold, seed):
seed_everything(seed)
 mskf = MultilabelStratifiedKFold(n_splits=7,random_state=seed)
 for f,(t_idx, v_idx)in enumerate(mskf.split(X=train, y=target)) :
train.loc[v_idx, 'kfold'] = int(f)
 train['kfold'] = train['kfold'].astype(int)
 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.load_state_dict(torch.load(INFERENCE_FOLDER + f"SEED{seed}_FOLD{fold}_scored.pth"))
model.to(DEVICE)
 loss_fn = nn.BCEWithLogitsLoss()
oof = np.zeros(( len(train), target.iloc[:, 1:].shape[1]))
if not OMIT_VALIDATION:
valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 print(f"SEED: {seed} ,FOLD: {fold}, valid_loss: {valid_loss}")
 oof[val_idx] = valid_preds
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_), target.iloc[:, 1:].shape[1]))
predictions = inference_fn(model, testloader, DEVICE)
 return oof, predictions
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
SEED = [0,1,2,3,4,5,6]
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
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
cv_score = 0
roc_score = 0
for i in range(len(target_cols)) :
cv_score += log_loss(y_true[:, i], y_pred[:, i])
 roc_score +=roc_auc_score(y_true[:, i], y_pred[:, i], average='micro')
 print("CV log_loss: ", cv_score / y_pred.shape[1])
 print("Overall AUC: ", roc_score / y_pred.shape[1])
 oof_pretrain= valid_results[target_cols]
oof_pretrain.to_csv('off_pretrain_last.csv', index=False)
 public_id = list(df['sig_id'].values)
 test_id = list(test_features['sig_id'].values)
 private_id = list(set(test_id)-set(public_id))
df_submit = pd.DataFrame(index = public_id+private_id, columns=target_cols)
 df_submit.index.name = 'sig_id'
df_submit[:] = 0
df_submit.loc[test.sig_id,:] = test[target_cols].values
df_submit.loc[test_features[test_features.cp_type=='ctl_vehicle'].sig_id]= 0
return df_submit.reset_index()
def create_download_link(df, filename = "submission.csv", title = "Download CSV file"):
csv = df.to_csv(index=False)
 b64 = base64.b64encode(csv.encode())
 payload = b64.decode()
html = '<a download="{filename}" href="data:text/csv;base64,{payload}" target="_blank">{title}</a>'
html = html.format(payload=payload,title=title,filename=filename)
 return HTML(html)
 create_download_link(sub )<import_modules>
def notebook_7_inference() :
EXP_NAME = 'first_of_threemodels_net_tuning'
OMIT_VALIDATION = True
data_dir = '.. /input/lish-moa/'
os.listdir(data_dir)
 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))
train_features2=train_features.copy()
test_features2=test_features.copy()
GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
qt = QuantileTransformer(n_quantiles=100,random_state=42,output_distribution='normal')
 qt.fit(pd.DataFrame(train_features[GENES+CELLS]))
train_features[GENES+CELLS] = qt.transform(train_features[GENES+CELLS])
 test_features[GENES+CELLS] = qt.transform(test_features[GENES+CELLS])
 def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 seed_everything(seed=42)
 n_comp = 600
gen_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[GENES])
 train2 = gen_pca.transform(train_features[GENES]); test2 = gen_pca.transform(test_features[GENES])
 train_gpca = pd.DataFrame(train2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 test_gpca = pd.DataFrame(test2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train_gpca), axis=1)
 test_features = pd.concat(( test_features, test_gpca), axis=1)
 n_comp = 50
cell_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[CELLS])
 train2 = cell_pca.transform(train_features[CELLS]); test2 = cell_pca.transform(test_features[CELLS])
 train_cpca = pd.DataFrame(train2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 test_cpca = pd.DataFrame(test2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train_cpca), axis=1)
 test_features = pd.concat(( test_features, test_cpca), axis=1)
 var_thresh = VarianceThreshold(0.85 ).fit(train_features.iloc[:,4:])
 train_features_transformed = var_thresh.transform(train_features.iloc[:,4:])
 test_features_transformed = var_thresh.transform(test_features.iloc[:,4:])
 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)
 def fe_cluster(train, test, n_clusters_g = 22, n_clusters_c = 4, SEED = 42):
features_g = GENES
features_c = CELLS
def create_cluster(train, test, features, kind = 'g', n_clusters = n_clusters_g):
train_ = train[features].copy()
test_ = test[features].copy()
kmeans = KMeans(n_clusters = n_clusters, random_state = SEED ).fit(train_)
 train[f'clusters_{kind}'] = kmeans.predict(train_.values)
 test[f'clusters_{kind}'] = kmeans.predict(test_.values)
 train = pd.get_dummies(train, columns = [f'clusters_{kind}'])
 test = pd.get_dummies(test, columns = [f'clusters_{kind}'])
 return train, test
train, test = create_cluster(train, test, features_g, kind = 'g', n_clusters = n_clusters_g)
 train, test = create_cluster(train, test, features_c, kind = 'c', n_clusters = n_clusters_c)
 return train, test
train_features2 ,test_features2=fe_cluster(train_features2,test_features2)
 train_pca=pd.concat(( train_gpca,train_cpca),axis=1)
 test_pca=pd.concat(( test_gpca,test_cpca),axis=1)
 def fe_cluster_pca(train, test,n_clusters=5,SEED = 42):
kmeans = KMeans(n_clusters = n_clusters, random_state = SEED ).fit(train)
 train[f'clusters_pca'] = kmeans.predict(train.values)
 test[f'clusters_pca'] = kmeans.predict(test.values)
 train = pd.get_dummies(train, columns = [f'clusters_pca'])
 test = pd.get_dummies(test, columns = [f'clusters_pca'])
 return train, test
train_cluster_pca ,test_cluster_pca = fe_cluster_pca(train_pca,test_pca)
 train_cluster_pca = train_cluster_pca.iloc[:,650:]
test_cluster_pca = test_cluster_pca.iloc[:,650:]
train_features_cluster=train_features2.iloc[:,876:]
test_features_cluster=test_features2.iloc[:,876:]
gsquarecols=['g-574','g-211','g-216','g-0','g-255','g-577','g-153','g-389','g-60','g-370','g-248','g-167','g-203','g-177','g-301','g-332','g-517','g-6','g-744','g-224','g-162','g-3','g-736','g-486','g-283','g-22','g-359','g-361','g-440','g-335','g-106','g-307','g-745','g-146','g-416','g-298','g-666','g-91','g-17','g-549','g-145','g-157','g-768','g-568','g-396']
def fe_stats(train, test):
features_g = GENES
features_c = CELLS
for df in train, test:
df['g_sum'] = df[features_g].sum(axis = 1)
 df['g_mean'] = df[features_g].mean(axis = 1)
 df['g_std'] = df[features_g].std(axis = 1)
 df['g_kurt'] = df[features_g].kurtosis(axis = 1)
 df['g_skew'] = df[features_g].skew(axis = 1)
 df['c_sum'] = df[features_c].sum(axis = 1)
 df['c_mean'] = df[features_c].mean(axis = 1)
 df['c_std'] = df[features_c].std(axis = 1)
 df['c_kurt'] = df[features_c].kurtosis(axis = 1)
 df['c_skew'] = df[features_c].skew(axis = 1)
 df['gc_sum'] = df[features_g + features_c].sum(axis = 1)
 df['gc_mean'] = df[features_g + features_c].mean(axis = 1)
 df['gc_std'] = df[features_g + features_c].std(axis = 1)
 df['gc_kurt'] = df[features_g + features_c].kurtosis(axis = 1)
 df['gc_skew'] = df[features_g + features_c].skew(axis = 1)
 df['c52_c42'] = df['c-52'] * df['c-42']
df['c13_c73'] = df['c-13'] * df['c-73']
df['c26_c13'] = df['c-23'] * df['c-13']
df['c33_c6'] = df['c-33'] * df['c-6']
df['c11_c55'] = df['c-11'] * df['c-55']
df['c38_c63'] = df['c-38'] * df['c-63']
df['c38_c94'] = df['c-38'] * df['c-94']
df['c13_c94'] = df['c-13'] * df['c-94']
df['c4_c52'] = df['c-4'] * df['c-52']
df['c4_c42'] = df['c-4'] * df['c-42']
df['c13_c38'] = df['c-13'] * df['c-38']
df['c55_c2'] = df['c-55'] * df['c-2']
df['c55_c4'] = df['c-55'] * df['c-4']
df['c4_c13'] = df['c-4'] * df['c-13']
df['c82_c42'] = df['c-82'] * df['c-42']
df['c66_c42'] = df['c-66'] * df['c-42']
df['c6_c38'] = df['c-6'] * df['c-38']
df['c2_c13'] = df['c-2'] * df['c-13']
df['c62_c42'] = df['c-62'] * df['c-42']
df['c90_c55'] = df['c-90'] * df['c-55']
for feature in features_c:
df[f'{feature}_squared'] = df[feature] ** 2
for feature in gsquarecols:
df[f'{feature}_squared'] = df[feature] ** 2
return train, test
train_features2,test_features2=fe_stats(train_features2,test_features2)
 train_features_stats=train_features2.iloc[:,902:]
test_features_stats=test_features2.iloc[:,902:]
train_features = pd.concat(( train_features, train_features_cluster,train_cluster_pca,train_features_stats), axis=1)
 test_features = pd.concat(( test_features, test_features_cluster,test_cluster_pca,test_features_stats), axis=1)
 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)
 train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1)
 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))
def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 seed_everything(seed=42)
 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
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
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
class Model(nn.Module):
def __init__(self, num_features, num_targets):
super(Model, self ).__init__()
self.hidden_size = [1024, 1024, 1024, 512]
self.dropout_value = [0.4, 0.25, 0.25, 0.2]
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))
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]
def process_data(data):
data = pd.get_dummies(data, columns=['cp_time','cp_dose'])
 return data
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)
 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
model = Model(num_features, num_all_targets)
 model
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()
def run_training(fold_id, seed_id):
seed_everything(seed_id)
 save_model_path = f".. /input/lish-moa-final-models/{EXP_NAME}/{EXP_NAME}/seed_{seed_id}"
if not OMIT_VALIDATION:
train_ = process_data(train)
 test_ = process_data(test)
 kfold_col = f'kfold_{seed_id}'
if not OMIT_VALIDATION:
val_idx = train_[train_[kfold_col] == fold_id].index
if not OMIT_VALIDATION:
valid_df = train_[train_[kfold_col] == fold_id].reset_index(drop=True)
 model = Model(num_features, num_targets)
 model.load_state_dict(torch.load(f"{save_model_path}/SCORED_ONLY_FOLD{fold_id}_.pth"))
model.to(DEVICE)
 oof = np.zeros(( len(train), num_targets))
if not OMIT_VALIDATION:
x_valid, y_valid = valid_df[feature_cols].values, valid_df[target_cols].values
valid_dataset = MoADataset(x_valid, y_valid)
 validloader = torch.utils.data.DataLoader(valid_dataset, batch_size=BATCH_SIZE, shuffle=False)
 loss_fn = nn.BCEWithLogitsLoss()
valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 oof[val_idx] = valid_preds
print(f"loss : {valid_loss}")
 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
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
SEED = [0,1,2,3,4,5,6]
result_oof = np.zeros(( len(train), len(target_cols)))
 result_predictions = np.zeros(( len(test), len(target_cols)))
 for seed in SEED:
fold_oof, fold_predictions = run_k_fold(NFOLDS, seed)
 result_oof += fold_oof
result_predictions += fold_predictions
train[target_cols] =(result_oof / len(SEED))
test[target_cols] =(result_predictions / len(SEED))
if not OMIT_VALIDATION:
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 / y_pred.shape[1]
print("CV log_loss: ", score)
 sub = sample_submission.drop(columns=target_cols ).merge(test[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 return sub
import pandas as pd, numpy as np
from sklearn.linear_model import LogisticRegression
from sklearn.feature_extraction.text import CountVectorizer, TfidfVectorizer
from sklearn.model_selection import(train_test_split, RandomizedSearchCV)
 from nltk.corpus import stopwords
import nltk
import re<load_from_csv>
def notebook_8_inference() :
EXP_NAME = 'first_of_threemodels_longlr_tail'
OMIT_VALIDATION = True
data_dir = '.. /input/lish-moa/'
os.listdir(data_dir)
 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))
train_features2=train_features.copy()
test_features2=test_features.copy()
GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
qt = QuantileTransformer(n_quantiles=100,random_state=42,output_distribution='normal')
 qt.fit(pd.DataFrame(train_features[GENES+CELLS]))
train_features[GENES+CELLS] = qt.transform(train_features[GENES+CELLS])
 test_features[GENES+CELLS] = qt.transform(test_features[GENES+CELLS])
 def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 seed_everything(seed=42)
 n_comp = 600
gen_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[GENES])
 train2 = gen_pca.transform(train_features[GENES]); test2 = gen_pca.transform(test_features[GENES])
 train_gpca = pd.DataFrame(train2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 test_gpca = pd.DataFrame(test2, columns=[f'pca_G-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train_gpca), axis=1)
 test_features = pd.concat(( test_features, test_gpca), axis=1)
 n_comp = 50
cell_pca = PCA(n_components=n_comp, random_state=42 ).fit(train_features[CELLS])
 train2 = cell_pca.transform(train_features[CELLS]); test2 = cell_pca.transform(test_features[CELLS])
 train_cpca = pd.DataFrame(train2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 test_cpca = pd.DataFrame(test2, columns=[f'pca_C-{i}' for i in range(n_comp)])
 train_features = pd.concat(( train_features, train_cpca), axis=1)
 test_features = pd.concat(( test_features, test_cpca), axis=1)
 var_thresh = VarianceThreshold(0.85 ).fit(train_features.iloc[:,4:])
 train_features_transformed = var_thresh.transform(train_features.iloc[:,4:])
 test_features_transformed = var_thresh.transform(test_features.iloc[:,4:])
 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)
 def fe_cluster(train, test, n_clusters_g = 22, n_clusters_c = 4, SEED = 42):
features_g = GENES
features_c = CELLS
def create_cluster(train, test, features, kind = 'g', n_clusters = n_clusters_g):
train_ = train[features].copy()
test_ = test[features].copy()
kmeans = KMeans(n_clusters = n_clusters, random_state = SEED ).fit(train_)
 train[f'clusters_{kind}'] = kmeans.predict(train_.values)
 test[f'clusters_{kind}'] = kmeans.predict(test_.values)
 train = pd.get_dummies(train, columns = [f'clusters_{kind}'])
 test = pd.get_dummies(test, columns = [f'clusters_{kind}'])
 return train, test
train, test = create_cluster(train, test, features_g, kind = 'g', n_clusters = n_clusters_g)
 train, test = create_cluster(train, test, features_c, kind = 'c', n_clusters = n_clusters_c)
 return train, test
train_features2 ,test_features2=fe_cluster(train_features2,test_features2)
 train_pca=pd.concat(( train_gpca,train_cpca),axis=1)
 test_pca=pd.concat(( test_gpca,test_cpca),axis=1)
 def fe_cluster_pca(train, test,n_clusters=5,SEED = 42):
kmeans = KMeans(n_clusters = n_clusters, random_state = SEED ).fit(train)
 train[f'clusters_pca'] = kmeans.predict(train.values)
 test[f'clusters_pca'] = kmeans.predict(test.values)
 train = pd.get_dummies(train, columns = [f'clusters_pca'])
 test = pd.get_dummies(test, columns = [f'clusters_pca'])
 return train, test
train_cluster_pca ,test_cluster_pca = fe_cluster_pca(train_pca,test_pca)
 train_cluster_pca = train_cluster_pca.iloc[:,650:]
test_cluster_pca = test_cluster_pca.iloc[:,650:]
train_features_cluster=train_features2.iloc[:,876:]
test_features_cluster=test_features2.iloc[:,876:]
gsquarecols=['g-574','g-211','g-216','g-0','g-255','g-577','g-153','g-389','g-60','g-370','g-248','g-167','g-203','g-177','g-301','g-332','g-517','g-6','g-744','g-224','g-162','g-3','g-736','g-486','g-283','g-22','g-359','g-361','g-440','g-335','g-106','g-307','g-745','g-146','g-416','g-298','g-666','g-91','g-17','g-549','g-145','g-157','g-768','g-568','g-396']
def fe_stats(train, test):
features_g = GENES
features_c = CELLS
for df in train, test:
df['g_sum'] = df[features_g].sum(axis = 1)
 df['g_mean'] = df[features_g].mean(axis = 1)
 df['g_std'] = df[features_g].std(axis = 1)
 df['g_kurt'] = df[features_g].kurtosis(axis = 1)
 df['g_skew'] = df[features_g].skew(axis = 1)
 df['c_sum'] = df[features_c].sum(axis = 1)
 df['c_mean'] = df[features_c].mean(axis = 1)
 df['c_std'] = df[features_c].std(axis = 1)
 df['c_kurt'] = df[features_c].kurtosis(axis = 1)
 df['c_skew'] = df[features_c].skew(axis = 1)
 df['gc_sum'] = df[features_g + features_c].sum(axis = 1)
 df['gc_mean'] = df[features_g + features_c].mean(axis = 1)
 df['gc_std'] = df[features_g + features_c].std(axis = 1)
 df['gc_kurt'] = df[features_g + features_c].kurtosis(axis = 1)
 df['gc_skew'] = df[features_g + features_c].skew(axis = 1)
 df['c52_c42'] = df['c-52'] * df['c-42']
df['c13_c73'] = df['c-13'] * df['c-73']
df['c26_c13'] = df['c-23'] * df['c-13']
df['c33_c6'] = df['c-33'] * df['c-6']
df['c11_c55'] = df['c-11'] * df['c-55']
df['c38_c63'] = df['c-38'] * df['c-63']
df['c38_c94'] = df['c-38'] * df['c-94']
df['c13_c94'] = df['c-13'] * df['c-94']
df['c4_c52'] = df['c-4'] * df['c-52']
df['c4_c42'] = df['c-4'] * df['c-42']
df['c13_c38'] = df['c-13'] * df['c-38']
df['c55_c2'] = df['c-55'] * df['c-2']
df['c55_c4'] = df['c-55'] * df['c-4']
df['c4_c13'] = df['c-4'] * df['c-13']
df['c82_c42'] = df['c-82'] * df['c-42']
df['c66_c42'] = df['c-66'] * df['c-42']
df['c6_c38'] = df['c-6'] * df['c-38']
df['c2_c13'] = df['c-2'] * df['c-13']
df['c62_c42'] = df['c-62'] * df['c-42']
df['c90_c55'] = df['c-90'] * df['c-55']
for feature in features_c:
df[f'{feature}_squared'] = df[feature] ** 2
for feature in gsquarecols:
df[f'{feature}_squared'] = df[feature] ** 2
return train, test
train_features2,test_features2=fe_stats(train_features2,test_features2)
 train_features_stats=train_features2.iloc[:,902:]
test_features_stats=test_features2.iloc[:,902:]
train_features = pd.concat(( train_features, train_features_cluster,train_cluster_pca,train_features_stats), axis=1)
 test_features = pd.concat(( test_features, test_features_cluster,test_cluster_pca,test_features_stats), axis=1)
 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)
 train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1)
 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))
def seed_everything(seed=42):
random.seed(seed)
 os.environ['PYTHONHASHSEED'] = str(seed)
 np.random.seed(seed)
 seed_everything(seed=42)
 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
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
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
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))
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]
def process_data(data):
data = pd.get_dummies(data, columns=['cp_time','cp_dose'])
 return data
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)
 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
model = Model(num_features, num_all_targets)
 model
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()
def run_training(fold_id, seed_id):
seed_everything(seed_id)
 save_model_path = f".. /input/lish-moa-final-models/{EXP_NAME}/{EXP_NAME}/seed_{seed_id}"
if not OMIT_VALIDATION:
train_ = process_data(train)
 test_ = process_data(test)
 kfold_col = f'kfold_{seed_id}'
if not OMIT_VALIDATION:
val_idx = train_[train_[kfold_col] == fold_id].index
if not OMIT_VALIDATION:
valid_df = train_[train_[kfold_col] == fold_id].reset_index(drop=True)
 model = Model(num_features, num_targets)
 model.load_state_dict(torch.load(f"{save_model_path}/SCORED_ONLY_FOLD{fold_id}_.pth"))
model.to(DEVICE)
 oof = np.zeros(( len(train), num_targets))
if not OMIT_VALIDATION:
x_valid, y_valid = valid_df[feature_cols].values, valid_df[target_cols].values
valid_dataset = MoADataset(x_valid, y_valid)
 validloader = torch.utils.data.DataLoader(valid_dataset, batch_size=BATCH_SIZE, shuffle=False)
 loss_fn = nn.BCEWithLogitsLoss()
valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 oof[val_idx] = valid_preds
print(f"loss : {valid_loss}")
 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
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
SEED = [0,1,2,3,4,5,6]
result_oof = np.zeros(( len(train), len(target_cols)))
 result_predictions = np.zeros(( len(test), len(target_cols)))
 for seed in SEED:
fold_oof, fold_predictions = run_k_fold(NFOLDS, seed)
 result_oof += fold_oof
result_predictions += fold_predictions
train[target_cols] =(result_oof / len(SEED))
test[target_cols] =(result_predictions / len(SEED))
if not OMIT_VALIDATION:
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 / y_pred.shape[1]
print("CV log_loss: ", score)
 sub = sample_submission.drop(columns=target_cols ).merge(test[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 return sub
train = pd.read_csv('.. /input/train.csv')
 test = pd.read_csv('.. /input/test.csv')
 subm = pd.read_csv('.. /input/sample_submission.csv')
 SPLIT_TRAINING = False
if SPLIT_TRAINING:
del test
train, test = train_test_split(train, test_size=.8)
 train = train.reset_index()
test = test.reset_index()<feature_engineering>
start_time = time()
sub_1 = notebook_1_inference()
taken_time = time() - start_time
print(f"Notebook 1 took : {round(taken_time / 60, 3)} minutes")
 start_time = time()
sub_2 = notebook_2_inference()
taken_time = time() - start_time
print(f"Notebook 2 took : {round(taken_time / 60, 3)} minutes")
 start_time = time()
sub_3 = notebook_3_inference()
taken_time = time() - start_time
print(f"Notebook 3 took : {round(taken_time / 60, 3)} minutes")
 start_time = time()
sub_4 = notebook_4_inference()
taken_time = time() - start_time
print(f"Notebook 4 took : {round(taken_time / 60, 3)} minutes")
 start_time = time()
sub_5 = notebook_5_inference()
taken_time = time() - start_time
print(f"Notebook 5 took : {round(taken_time / 60, 3)} minutes")
 start_time = time()
sub_6 = notebook_6_inference()
taken_time = time() - start_time
print(f"Notebook 6 took : {round(taken_time / 60, 3)} minutes")
 start_time = time()
sub_7 = notebook_7_inference()
taken_time = time() - start_time
print(f"Notebook 7 took : {round(taken_time / 60, 3)} minutes")
 start_time = time()
sub_8 = notebook_8_inference()
taken_time = time() - start_time
print(f"Notebook 8 took : {round(taken_time / 60, 3)} minutes" )
label_cols = ['toxic', 'severe_toxic', 'obscene', 'threat', 'insult', 'identity_hate']
train['none'] = 1-train[label_cols].max(axis=1 )<categorify>
def order_sub(sub):
return sub.sort_values('sig_id' ).reset_index(drop=True)
 sub_1 = order_sub(sub_1)
 sub_2 = order_sub(sub_2)
 sub_3 = order_sub(sub_3)
 sub_4 = order_sub(sub_4)
 sub_5 = order_sub(sub_5)
 sub_6 = order_sub(sub_6)
 sub_7 = order_sub(sub_7)
 sub_8 = order_sub(sub_8 )
COMMENT = 'comment_text'
train[COMMENT].fillna("unknown", inplace=True)
 test[COMMENT].fillna("unknown", inplace=True )<categorify>
BLEND=sub_1.copy()
BLEND.iloc[:,1:] =(sub_1.iloc[:,1:] + sub_2.iloc[:,1:] + sub_3.iloc[:,1:] + sub_4.iloc[:,1:] + sub_5.iloc[:,1:] + sub_6.iloc[:,1:] + sub_7.iloc[:,1:] + sub_8.iloc[:,1:])/ 8
BLEND
<string_transform><EOS> 
BLEND.to_csv('submission.csv', index=False )