Kaggle competition: Mechanisms of Action (MoA) Prediction
df = pd.concat([train ,test], sort=False)
 vocab = build_vocab(df['question_text'])
 print("Glove: ")
 oov_glove = check_coverage(vocab, embed_glove )<split>
warnings.filterwarnings('ignore')
train, val = train_test_split(train, test_size=0.2, random_state=42 )<prepare_x_and_y>
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' )
xtrain = train['question_text'].fillna('_na_' ).values
xval = val['question_text'].fillna('_na_' ).values
xtest = test['question_text'].fillna('_na_' ).values<string_transform>
GENES = [col for col in train_features.columns if col.startswith('g-')]
CELLS = [col for col in train_features.columns if col.startswith('c-')]
tokenizer = Tokenizer(num_words=MAX_FEATURES)
 tokenizer.fit_on_texts(list(xtrain))
xtrain = tokenizer.texts_to_sequences(xtrain)
 xval = tokenizer.texts_to_sequences(xval)
 xtest = tokenizer.texts_to_sequences(xtest )<string_transform>
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]
xtrain = pad_sequences(xtrain, maxlen=MAXLEN)
 xval = pad_sequences(xval, maxlen=MAXLEN)
 xtest = pad_sequences(xtest, maxlen=MAXLEN )<prepare_x_and_y>
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 )
ytrain = train['target'].values
yval = val['target'].values<prepare_x_and_y>
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 )
np.random.seed(42)
 trn_idx = np.random.permutation(len(xtrain))
val_idx = np.random.permutation(len(xval))
xtrain = xtrain[trn_idx]
ytrain = ytrain[trn_idx]
xval = xval[val_idx]
yval = yval[val_idx]
embedding_matrix_glove = load_glove_matrix(tokenizer.word_index, embed_glove )<set_options>
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 )
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 
<compute_test_metric>
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)
 train_features.shape
def f1(y_true, y_pred):
def recall(y_true, y_pred):
true_positives = K.sum(K.round(K.clip(y_true*y_pred, 0, 1)))
 possible_positives = K.sum(K.round(K.clip(y_true, 0, 1)))
 recall = true_positives/(possible_positives + K.epsilon())
 return recall
def precision(y_true, y_pred):
true_positives = K.sum(K.round(K.clip(y_true*y_pred, 0, 1)))
 predicted_positives = K.sum(K.round(K.clip(y_pred, 0, 1)))
 precision = true_positives/(predicted_positives + K.epsilon())
 return precision
precision = precision(y_true, y_pred)
 recall = recall(y_true, y_pred)
 return 2*(( precision*recall)/(precision+recall+K.epsilon()))<choose_model_class>
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]
def model_lstm_att(embedding_matrix):
inp = Input(shape=(MAXLEN,))
x = Embedding(MAX_FEATURES, EMBED_SIZE, weights=[embedding_matrix], trainable=False )(inp)
 x = Bidirectional(CuDNNLSTM(64, return_sequences=True))(x)
 x = Bidirectional(CuDNNLSTM(32, return_sequences=True))(x)
 att = Attention(MAXLEN )(x)
 y = Dense(32, activation='relu' )(att)
 y = Dropout(0.1 )(y)
 outp = Dense(1, activation='sigmoid' )(y)
 model = Model(inputs=inp, outputs=outp)
 model.compile(loss='binary_crossentropy', optimizer='adam', metrics=['binary_accuracy'])
 return model<find_best_params>
train = train.drop('cp_type', axis=1)
 test = test.drop('cp_type', axis=1 )
def train_pred(model, epochs=2):
for e in range(epochs):
model.fit(xtrain, ytrain, batch_size=512, epochs=3, validation_data=(xval, yval))
pred_val_y = model.predict([xval], batch_size=1024, verbose=1)
 best_thresh = 0.5
best_score = 0.0
for thresh in np.arange(0.1, 0.501, 0.01):
thresh = np.round(thresh, 2)
 score = metrics.f1_score(yval,(pred_val_y > thresh ).astype(int))
if score > best_score:
best_thresh = thresh
best_score = score
print("Val puntuacion F1: {:.4f}".format(best_score))
pred_test_y = model.predict([xtest], batch_size=1024, verbose=1)
 return pred_val_y, pred_test_y, best_score<load_pretrained>
target_cols = target.drop('sig_id', axis=1 ).columns.values.tolist()
paragram = '.. /input/embeddings/paragram_300_sl999/paragram_300_sl999.txt'
embedding_matrix_para = load_glove_matrix(tokenizer.word_index, load_embed(paragram))<compute_test_metric>
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
embedding_matrix = np.mean([embedding_matrix_glove, embedding_matrix_para], axis=0 )<predict_on_test>
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
outputs = []
pred_val_y, pred_test_y, best_score = train_pred(model_lstm, epochs=3)
 outputs.append([pred_val_y, pred_test_y, best_score, 'model_lstm_att only Glove'] )<compute_test_metric>
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
outputs.sort(key=lambda x: x[2])
 weights = [i for i in range(1, len(outputs)+ 1)]
weights = [float(i)/ sum(weights)for i in weights]
pred_val_y = np.mean([outputs[i][0] for i in range(len(outputs)) ], axis = 0)
 thresholds = []
for thresh in np.arange(0.1, 0.501, 0.01):
thresh = np.round(thresh, 2)
 res = metrics.f1_score(yval,(pred_val_y > thresh ).astype(int))
thresholds.append([thresh, res])
 print("La puntuación F1 en los limites {0} y {1}".format(thresh, res))
thresholds.sort(key=lambda x: x[1], reverse=True)
 best_thresh = thresholds[0][0]<train_model>
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
print("Mejor limite:", best_thresh, "y puntuacion F1 ", thresholds[0][1] )<data_type_conversions>
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(0.2619422201258426)
 self.dense2 = nn.utils.weight_norm(nn.Linear(hidden_size, hidden_size))
self.batch_norm3 = nn.BatchNorm1d(hidden_size)
 self.dropout3 = nn.Dropout(0.2619422201258426)
 self.dense3 = nn.utils.weight_norm(nn.Linear(hidden_size, 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 = self.dense3(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))
pred_test_y = np.mean([outputs[i][1] for i in range(len(outputs)) ], axis = 0)
 pred_test_y =(pred_test_y > best_thresh ).astype(int )<save_to_csv>
def process_data(data):
data = pd.get_dummies(data, columns=['cp_time','cp_dose'])
 return data
sub = pd.read_csv('.. /input/sample_submission.csv')
 out_df = pd.DataFrame({"qid":sub["qid"].values})
 out_df['prediction'] = pred_test_y
out_df.to_csv("submission.csv", index=False )<import_modules>
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 )
import pandas as pd
import numpy as np
import operator
import re
import gc
import pickle
from keras.preprocessing.text import Tokenizer
from sklearn.preprocessing import StandardScaler<define_variables>
DEVICE =('cuda' if torch.cuda.is_available() else 'cpu')
 EPOCHS = 25
BATCH_SIZE = 128
LEARNING_RATE = 1e-3
WEIGHT_DECAY = 1e-5
NFOLDS = 7
EARLY_STOPPING_STEPS = 10
EARLY_STOP = False
num_features=len(feature_cols)
 num_targets=len(target_cols)
 hidden_size=1500
np.random.seed(201942 )<categorify>
def run_training(fold, seed):
seed_everything(seed)
 train = process_data(folds)
 test_ = process_data(test)
 trn_idx = train[train['kfold'] != fold].index
val_idx = train[train['kfold'] == fold].index
train_df = train[train['kfold'] != fold].reset_index(drop=True)
 valid_df = train[train['kfold'] == fold].reset_index(drop=True)
 x_train, y_train = train_df[feature_cols].values, train_df[target_cols].values
x_valid, y_valid = valid_df[feature_cols].values, valid_df[target_cols].values
train_dataset = MoADataset(x_train, y_train)
 valid_dataset = MoADataset(x_valid, y_valid)
 trainloader = torch.utils.data.DataLoader(train_dataset, batch_size=BATCH_SIZE, shuffle=True)
 validloader = torch.utils.data.DataLoader(valid_dataset, batch_size=BATCH_SIZE, shuffle=False)
 model = Model(
 num_features=num_features,
num_targets=num_targets,
hidden_size=hidden_size, 
)
 model.to(DEVICE)
 optimizer = torch.optim.Adam(model.parameters() , lr=LEARNING_RATE, weight_decay=WEIGHT_DECAY)
 scheduler = optim.lr_scheduler.OneCycleLR(optimizer=optimizer, pct_start=0.1, div_factor=1e3,
max_lr=1e-2, epochs=EPOCHS, steps_per_epoch=len(trainloader))
loss_fn = nn.BCEWithLogitsLoss()
loss_tr = SmoothBCEwLogits(smoothing =0.001)
 early_stopping_steps = EARLY_STOPPING_STEPS
early_step = 0
oof = np.zeros(( len(train), target.iloc[:, 1:].shape[1]))
best_loss = np.inf
for epoch in range(EPOCHS):
train_loss = train_fn(model, optimizer,scheduler, loss_tr, trainloader, DEVICE)
 print(f"FOLD: {fold}, EPOCH: {epoch}, train_loss: {train_loss}")
 valid_loss, valid_preds = valid_fn(model, loss_fn, validloader, DEVICE)
 print(f"FOLD: {fold}, EPOCH: {epoch}, valid_loss: {valid_loss}")
 if valid_loss < best_loss:
best_loss = valid_loss
oof[val_idx] = valid_preds
torch.save(model.state_dict() , f"FOLD{fold}_.pth")
 elif(EARLY_STOP == True):
early_step += 1
if(early_step >= early_stopping_steps):
break
x_test = test_[feature_cols].values
testdataset = TestDataset(x_test)
 testloader = torch.utils.data.DataLoader(testdataset, batch_size=BATCH_SIZE, shuffle=False)
 model = Model(
 num_features=num_features,
num_targets=num_targets,
hidden_size=hidden_size, 
)
 model.load_state_dict(torch.load(f"FOLD{fold}_.pth"))
model.to(DEVICE)
 predictions = np.zeros(( len(test_), target.iloc[:, 1:].shape[1]))
predictions = inference_fn(model, testloader, DEVICE)
 return oof, predictions
def load_embed(file):
def get_coefs(word, *arr):
return word, np.asarray(arr, dtype='float32')
 if file == '.. /input/embeddings/wiki-news-300d-1M/wiki-news-300d-1M.vec':
embeddings_index = dict(get_coefs(*o.split(" ")) for o in open(file)if len(o)> 100)
 else:
embeddings_index = dict(get_coefs(*o.split(" ")) for o in open(file, encoding='latin'))
return embeddings_index<feature_engineering>
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
def index_embs(embeddings_index, word_index, NUM_WORDS, fileName):
all_embs = np.stack(embeddings_index.values())
 emb_mean, emb_std = all_embs.mean() , all_embs.std()
embed_size = all_embs.shape[1]
embedding_matrix = np.random.normal(emb_mean, emb_std,(NUM_WORDS, embed_size))
for word, i in word_index.items() :
if i >= NUM_WORDS: continue
embedding_vector = embeddings_index.get(word)
 if embedding_vector is not None: embedding_matrix[i] = embedding_vector
np.save(fileName, embedding_matrix)
 print(fileName + " embedding matrix saved!")
 del(embeddings_index)
 del(word_index)
 del(embedding_matrix)
 gc.collect()<categorify>
SEED = [0]
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 )
def check_coverage(vocab, embeddings_index):
known_words = {}
unknown_words = {}
nb_known_words = 0
nb_unknown_words = 0
for word in vocab.keys() :
try:
known_words[word] = embeddings_index[word]
nb_known_words += vocab[word]
except:
unknown_words[word] = vocab[word]
nb_unknown_words += vocab[word]
pass
print('Found embeddings for {:.2%} of vocab'.format(len(known_words)/ len(vocab)))
 print('Found embeddings for {:.2%} of all text'.format(nb_known_words /(nb_known_words + nb_unknown_words)))
 unknown_words = sorted(unknown_words.items() , key=operator.itemgetter(1)) [::-1]
return unknown_words<categorify>
train[target_cols] = oof
test[target_cols] = predictions
def build_vocab(texts, num_words):
tokenizer = Tokenizer(num_words=NUM_WORDS, filters="")
 tokenizer.fit_on_texts(texts)
 with open('tokenizer.pickle', 'wb')as handle:
pickle.dump(tokenizer, handle, protocol=pickle.HIGHEST_PROTOCOL)
 print("
Keras text tokenizer has been saved as tokenizer.pickle")
 return tokenizer.word_index<categorify>
valid_results = train_targets_scored.drop(columns=target_cols ).merge(train[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 y_true = train_targets_scored[target_cols].values
y_pred = valid_results[target_cols].values
score = 0
for i in range(len(target_cols)) :
score_ = log_loss(y_true[:, i], y_pred[:, i])
 score += score_ / target.shape[1]
print("CV log_loss: ", score )
def add_lower(embedding, vocab):

 count = 0
for word in vocab:
if word in embedding and word.lower() not in embedding:
embedding[word.lower() ] = embedding[word]
count += 1
print(f"Added {count} words to embedding" )<string_transform>
def log_loss_metric(y_true, y_pred):
metrics = []
for _target in train_targets_scored.columns:
metrics.append(log_loss(y_true.loc[:, _target], y_pred.loc[:, _target].astype(float), labels = [0,1]))
return np.mean(metrics )
<string_transform><EOS> 
sub = sample_submission.drop(columns=target_cols ).merge(test[['sig_id']+target_cols], on='sig_id', how='left' ).fillna(0)
 sub.to_csv('submission.csv', index=False )