Is there any way to fit and apply deep learning algorithm on chemical smiles data in sequential model? - python-3.x

I have written a code for this where my input as an X
X : c1ccccc1 and Y value is water/methanol as classification category.
# multi-class classification with Keras
import pandas
from keras.models import Sequential
from keras.layers import Dense
from keras.wrappers.scikit_learn import KerasClassifier
from keras.utils import np_utils
from sklearn.model_selection import cross_val_score
from sklearn.model_selection import KFold
from sklearn.preprocessing import LabelEncoder
from sklearn.pipeline import Pipeline
# load dataset
dataframe = pandas.read_csv("ADLV3_1.csv", header=None)
dataset = dataframe.values
X = dataset[:,2:3]
Y = dataset[:,3:4]
# encode class values as integers
encoder = LabelEncoder()
encoder.fit(Y)
encoded_Y = encoder.transform(Y)
# convert integers to dummy variables (i.e. one hot encoded)
dummy_y = np_utils.to_categorical(encoded_Y)
# define baseline model
def baseline_model():
# create model
model = Sequential()
model.add(Dense(8, input_dim=4, activation='relu'))
model.add(Dense(3, activation='softmax'))
# Compile model
model.compile(loss='categorical_crossentropy', optimizer='adam', metrics=['accuracy'])
return model
estimator = KerasClassifier(build_fn=baseline_model, epochs=200, batch_size=5, verbose=0)
kfold = KFold(n_splits=10, shuffle=True)
results = cross_val_score(estimator, X, dummy_y, cv=kfold)
print("Baseline: %.2f%% (%.2f%%)" % (results.mean()*100, results.std()*100))
Code running successfully but getting warning as
/usr/local/lib/python3.7/dist-packages/sklearn/preprocessing/_label.py:235: DataConversionWarning: A column-vector y was passed when a 1d array was expected. Please change the shape of y to (n_samples, ), for example using ravel().
y = column_or_1d(y, warn=True)
/usr/local/lib/python3.7/dist-packages/sklearn/preprocessing/_label.py:268: DataConversionWarning: A column-vector y was passed when a 1d array was expected. Please change the shape of y to (n_samples, ), for example using ravel().
y = column_or_1d(y, warn=True)
/usr/local/lib/python3.7/dist-packages/sklearn/model_selection/_validation.py:536: FitFailedWarning: Estimator fit failed. The score on this train-test partition for these parameters will be set to nan. Details:
ValueError: Failed to convert a NumPy array to a Tensor (Unsupported object type float).
FitFailedWarning)
Baseline: nan% (nan%)
Is there any solution to make the algorithm workable? I can't predict any values

Related

Keras Multiclass Classification (Dense model) - Confusion Matrix Incorrect

I have a labeled dataset. last column (78) contains 4 types of attack. following codes confusion matrix is correct for two types of attack. can any one help to modify the code for keras multiclass attack detection and correction for get correct confusion matrix? and for correct code for precision, FPR,TPR for multiclass. Thanks.
import pandas as pd
from sklearn.preprocessing import LabelEncoder, StandardScaler
from sklearn.model_selection import train_test_split
from sklearn.model_selection import GridSearchCV
from tensorflow.keras.wrappers.scikit_learn import KerasClassifier
from tensorflow.keras.models import Sequential, load_model
from tensorflow.keras.layers import Dense
from sklearn.metrics import confusion_matrix
import matplotlib.pyplot as plt
import seaborn as sns
from keras.utils.np_utils import to_categorical
dataset_original = pd.read_csv('./XYZ.csv')
# Dron NaN value from Data Frame
dataset = dataset_original.dropna()
# data cleansing
X = dataset.iloc[:, 0:78]
print(X.info())
print(type(X))
y = dataset.iloc[:, 78] #78 is labeled column contains 4 anomaly type
print(y)
# encode the labels to 0, 1 respectively
print(y[100:110])
encoder = LabelEncoder()
y = encoder.fit_transform(y)
print([y[100:110]])
# Split the dataset now
XTrain, XTest, yTrain, yTest = train_test_split(X, y, test_size=0.2, random_state=0)
# feature scaling
scalar = StandardScaler()
XTrain = scalar.fit_transform(XTrain)
XTest = scalar.transform(XTest)
# modeling
model = Sequential()
model.add(Dense(units=16, kernel_initializer='uniform', activation='relu', input_dim=78))
model.add(Dense(units=8, kernel_initializer='uniform', activation='relu'))
model.add(Dense(units=6, kernel_initializer='uniform', activation='relu'))
model.add(Dense(units=1, kernel_initializer='uniform', activation='sigmoid'))
model.compile(optimizer='adam', loss='binary_crossentropy', metrics=['accuracy'])
model.fit(XTrain, yTrain, batch_size=1000, epochs=10)
history = model.fit(XTrain, yTrain, batch_size=1000, epochs=10, verbose=1, validation_data=(XTest,
yTest))
yPred = model.predict(XTest)
yPred = [1 if y > 0.5 else 0 for y in yPred]
matrix = confusion_matrix(yTest, yPred)`enter code here`
print(matrix)
accuracy = (matrix[0][0] + matrix[1][1]) / (matrix[0][0] + matrix[0][1] + matrix[1][0] + matrix[1][1])
print("Accuracy: " + str(accuracy * 100) + "%")
If i understand correctly, you are trying to solve a multiclass classification problem where your target label belongs to 4 different attacks. Therefore, you should use the output Dense layer having 4 units instead of 1 with a 'softmax' activation function (not 'sigmoid' activation). Additionally, you should use 'categorical_crossentropy' loss in place of 'binary_crossentropy' while compiling your model.
Furthermore, with this setting, applying argmax on prediction result (that has 4 class probability values for each test sample) you will get the final label/class.
[Edit]
Your confusion matrix and high accuracy indicates that you are working with an imbalanced dataset. May be very high number of samples are from class 0 and few samples are from the remaining 3 classes. To handle this you may want to apply weighting samples or over-sampling/under-sampling approaches.

Training a Neural Network for Word Embedding

Attached is the link file for Entities. I want to train a Neural Network to represent each entity into a vector. Attach is my code for training
import pandas as pd
import numpy as np
from numpy import array
from keras.preprocessing.text import one_hot
from keras.preprocessing.sequence import pad_sequences
from keras.models import Sequential
from keras.models import Model
from keras.layers import Dense
from keras.layers import Flatten
from keras.layers import Input
from keras.layers.embeddings import Embedding
from sklearn.model_selection import train_test_split
file_path = '/content/drive/My Drive/Colab Notebooks/Deep Learning/NLP/Data/entities.txt'
df = pd.read_csv(file_path, delimiter = '\t', engine='python', quoting = 3, header = None)
df.columns = ['Entity']
Entity = df['Entity']
X_train, X_test = train_test_split(Entity, test_size = 0.10)
print('Total Entities: {}'.format(len(Entity)))
print('Training Entities: {}'.format(len(X_train)))
print('Test Entities: {}'.format(len(X_test)))
vocab_size = len(Entity)
X_train_encode = [one_hot(d, vocab_size,lower=True, split=' ') for d in X_train]
X_test_encode = [one_hot(d, vocab_size,lower=True, split=' ') for d in X_test]
model = Sequential()
model.add(Embedding(input_length=1,input_dim=vocab_size, output_dim=100))
model.add(Flatten())
model.add(Dense(vocab_size, activation='softmax'))
model.compile(optimizer='adam', loss='mse', metrics=['acc'])
print(model.summary())
model.fit(X_train_encode, X_train_encode, epochs=20, batch_size=1000, verbose=1)
The following error encountered when I am trying to execute the code.
Error when checking model input: the list of Numpy arrays that you are passing to your model is not the size the model expected. Expected to see 1 array(s), but instead got the following list of 34826 arrays:
You are passing list of numpy arrays for model.fit. The following code produces list of arrays for x_train_encode and X_test_encode.
X_train_encode = [one_hot(d, vocab_size,lower=True, split=' ') for d in X_train]
X_test_encode = [one_hot(d, vocab_size,lower=True, split=' ') for d in X_test]
Change these lists into numpy array when passing to model.fit method.
X_train_encode = np.array(X_train_encode)
X_test_encode = np.array(X_test_encode)
And I don't see the need to one_hot encode the X_train and X_test, embedding layer expects integer(in your case word indexes) not one hot encoded value of the the words' indexes. So if X_train and X_test are array of the indexes of the words then you can directly feed this into the model.fit method.
EDIT:
Currently 'mse' loss is being used. Since the last layer is softmax layer cross entropy loss is more applicable here. And also the outputs are integer values of a class(words) sparse categorical should be used for loss.
model.compile(optimizer='adam', loss='sparse_categorical_crossentropy', metrics=['acc'])

Model trained using LSTM is predicting only same value for all

I have a dataset with 4000 rows and two columns. The first column contains some sentences and the second column contains some numbers for it.
There are some 4000 sentences and they are categorized by some 100 different numbers. For example:
Sentences Codes
Google headquarters is in California 87390
Steve Jobs was a great man 70214
Steve Jobs has done great technology innovations 70214
Google pixel is a very nice phone 87390
Microsoft is another great giant in technology 67012
Bill Gates founded Microsoft 67012
Similarly, there are a total of 4000 rows containing these sentences and these rows are classified with 100 such codes
I have tried the below code but when I am predicting, it is predicting one same value for all. IN othr words y_pred is giving an array of same values.
May I know where is the code going wrong
import pandas as pd
import numpy as np
xl = pd.ExcelFile("dataSet.xlsx")
df = xl.parse('Sheet1')
#df = df.sample(frac=1).reset_index(drop=True)# shuffling the dataframe
df = df.sample(frac=1).reset_index(drop=True)# shuffling the dataframe
X = df.iloc[:, 0].values
Y = df.iloc[:, 1].values
from sklearn.feature_extraction.text import CountVectorizer
from sklearn.feature_extraction.text import TfidfTransformer
import pickle
count_vect = CountVectorizer()
X = count_vect.fit_transform(X)
tfidf_transformer = TfidfTransformer()
X = tfidf_transformer.fit_transform(X)
X = X.toarray()
from sklearn.preprocessing import LabelEncoder, OneHotEncoder
labelencoder_Y = LabelEncoder()
Y = labelencoder_Y.fit_transform(Y)
y = Y.reshape(-1, 1) # Because Y has only one column
onehotencoder = OneHotEncoder(categories='auto')
Y = onehotencoder.fit_transform(y).toarray()
from sklearn.model_selection import train_test_split
X_train, X_test, y_train, y_test = train_test_split(X, Y, test_size=0.2, random_state=0)
inputDataLength = len(X_test[0])
outputDataLength = len(Y[0])
from keras.models import Sequential
from keras.layers import Dense
from keras.layers import LSTM
from keras.layers.embeddings import Embedding
from keras.preprocessing import sequence
from keras.layers import Dropout
# fitting the model
embedding_vector_length = 100
model = Sequential()
model.add(Embedding(outputDataLength,embedding_vector_length, input_length=inputDataLength))
model.add(Dropout(0.2))
model.add(LSTM(outputDataLength))
model.add(Dense(outputDataLength, activation='softmax'))
model.compile(loss='binary_crossentropy', optimizer='adam', metrics=['accuracy'])
print(model.summary())
model.fit(X_train, y_train, validation_data=(X_test, y_test), epochs=10, batch_size=20)
y_pred = model.predict(X_test)
invorg = model.inverse_transform(y_test)
y_test = labelencoder_Y.inverse_transform(invorg)
inv = onehotencoder.inverse_transform(y_pred)
y_pred = labelencoder_Y.inverse_transform(inv)
You are using binary_crossentropy eventhough you have 100 classes. Which is not the right thing to do. You have to use categorical_crossentropy for this task.
Compile your model like this,
model.compile(loss='categorical_crossentropy', optimizer='adam', metrics=['accuracy'])
Also, you are predicting with the model and converting to class labels like this,
y_pred = model.predict(X_test)
inv = onehotencoder.inverse_transform(y_pred)
y_pred = labelencoder_Y.inverse_transform(inv)
Since your model is activated with softmax inorder to get the class label, you have to find the argmax of the predictions.
For example, if the prediction was [0.2, 0.3, 0.0005, 0.99] you have to take argmax, which will give you output 3. The class that have high probability.
So you have to modify the prediction code like this,
y_pred = model.predict(X_test)
y_pred = np.argmax(y_pred, axis=1)
y_pred = labelencoder_Y.inverse_transform(y_pred)
invorg = np.argmax(y_test, axis=1)
invorg = labelencoder_Y.inverse_transform(invorg)
Now you will have the actual class labels in invorg and predicted class labels at y_pred

How do I implement multilabel classification neural network with keras

I am attempting to implement a neural network using Keras with a problem that involves multilabel classification. I understand that one way to tackle the problem is to transform it to several binary classification problems. I have implemented one of these, but am not sure how to proceed with the others, mostly how do I go about combining them? My data set has 5 input variables and 5 labels. Generally a single sample of data would have 1-2 labels. It is rare to have more than two labels.
Here is my code (thanks to machinelearningmastery.com):
import numpy
import pandas
from keras.models import Sequential
from keras.layers import Dense
from keras.wrappers.scikit_learn import KerasClassifier
from sklearn.model_selection import cross_val_score
from sklearn.preprocessing import LabelEncoder
from sklearn.model_selection import StratifiedKFold
from sklearn.preprocessing import StandardScaler
from sklearn.pipeline import Pipeline
# fix random seed for reproducibility
seed = 7
numpy.random.seed(seed)
# load dataset
dataframe = pandas.read_csv("Realdata.csv", header=None)
dataset = dataframe.values
# split into input (X) and output (Y) variables
X = dataset[:,0:5].astype(float)
Y = dataset[:,5]
# encode class values as integers
encoder = LabelEncoder()
encoder.fit(Y)
encoded_Y = encoder.transform(Y)
# baseline model
def create_baseline():
# create model
model = Sequential()
model.add(Dense(5, input_dim=5, kernel_initializer='normal', activation='relu'))
model.add(Dense(1, kernel_initializer='normal', activation='sigmoid'))
# Compile model
model.compile(loss='binary_crossentropy', optimizer='adam', metrics=['accuracy'])
scores = model.evaluate(X, encoded_Y)
print("\n%s: %.2f%%" % (model.metrics_names[1], scores[1]*100))
#Make predictions....change the model.predict to whatever you want instead of X
predictions = model.predict(X)
# round predictions
rounded = [round(x[0]) for x in predictions]
print(rounded)
return model
# evaluate model with standardized dataset
estimator = KerasClassifier(build_fn=create_baseline, epochs=100, batch_size=5, verbose=0)
kfold = StratifiedKFold(n_splits=10, shuffle=True, random_state=seed)
results = cross_val_score(estimator, X, encoded_Y, cv=kfold)
print("Results: %.2f%% (%.2f%%)" % (results.mean()*100, results.std()*100))
The approach you are referring to is the one-versus-all or the one-versus-one strategy for multi-label classification. However, when using a neural network, the easiest solution for a multi-label classification problem with 5 labels is to use a single model with 5 output nodes. With keras:
model = Sequential()
model.add(Dense(5, input_dim=5, kernel_initializer='normal', activation='relu'))
model.add(Dense(5, kernel_initializer='normal', activation='sigmoid'))
model.compile(loss='binary_crossentropy', optimizer='sgd')
You can provide the training labels as binary-encoded vectors of length 5. For instance, an example that corresponds to classes 2 and 3 would have the label [0 1 1 0 0].

Making predictions using Keras. I keep getting error message

Sorry if the query is primitive.
I have some code trying to classify integers if they are prime numbers or not. I have trained model using Keras. I am trying make predictions using:
predict( x, batch_size=None, verbose=0, steps=None)
I keep getting the following error message:
----> predict(x=5000003, batch_size=None, verbose=0, steps=None)
NameError: name 'predict' is not defined
When I used the the following command :"model.predict(x=5000003, batch_size=None, verbose=0, steps=None)" I got this error message "AttributeError: 'KerasClassifier' object has no attribute 'model'"
Code:
import numpy
from numpy import array
import pandas
from keras.models import Sequential
from keras.layers import Dense
from keras.wrappers.scikit_learn import KerasClassifier
from sklearn.model_selection import cross_val_score
from sklearn.preprocessing import LabelEncoder
from sklearn.model_selection import StratifiedKFold
from sklearn.preprocessing import StandardScaler
from sklearn.pipeline import Pipeline
from sklearn.preprocessing import MinMaxScaler
from sklearn.model_selection import GridSearchCV
seed = 7
numpy.random.seed(seed)
def isPrime(number):
if number == 1:
return 0
elif number == 2:
return 1
elif number % 2 == 0:
return 0
for d in range(3, int(number**(0.5)+1), 2):
if number % d == 0:
return 0
else:
return 1
p=[]
N=[]
for i in range (1,10000):
p=[i,isPrime(i)]
N=N+[p]
a=array (N)
X=a[:10000,0]
Y=a[:10000,1]
def create_model(optimizer='rmsprop', init='glorot_uniform'):
# create model
model = Sequential()
model.add(Dense(2, input_dim=1, kernel_initializer=init, activation='selu'))
model.add(Dense(1, kernel_initializer=init, activation='sigmoid'))
# Compile model
model.compile(loss='binary_crossentropy', optimizer=optimizer, metrics=['accuracy'])
return model
# create model
model = KerasClassifier(build_fn=create_model, epochs=1000, batch_size=100, init='glorot_uniform', verbose=0)
kfold = StratifiedKFold(n_splits=5, shuffle=True, random_state=seed)
results = cross_val_score(model, X, Y, cv=kfold)
print(results.mean())
predict(x=5000003, batch_size=None, verbose=0, steps=None)
predict is a function of the model object, so you would use it as:
model = KerasClassifier(build_fn=create_model, epochs=1000, batch_size=100, init='glorot_uniform', verbose=0)
kfold = StratifiedKFold(n_splits=5, shuffle=True, random_state=seed)
results = cross_val_score(model, X, Y, cv=kfold)
print(results.mean())
# Call on model
model.predict(x=5000003, batch_size=None, verbose=0, steps=None)
Here is the source code to investigate what it does behind the scenes.

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