module OpenTox class Validation field :prediction_dataset_id, type: BSON::ObjectId field :test_dataset_id, type: BSON::ObjectId field :nr_instances, type: Integer field :nr_unpredicted, type: Integer field :predictions, type: Array def prediction_dataset Dataset.find prediction_dataset_id end def test_dataset Dataset.find test_dataset_id end end class ClassificationValidation < Validation field :accept_values, type: String field :confusion_matrix, type: Array field :weighted_confusion_matrix, type: Array def self.create model, training_set, test_set validation = self.class.new #feature_dataset = Dataset.find model.feature_dataset_id # TODO check and delegate to Algorithm #features = Algorithm.run feature_dataset.training_algorithm, training_set, feature_dataset.training_parameters validation_model = model.class.create training_set#, features test_set_without_activities = Dataset.new(:compound_ids => test_set.compound_ids) # just to be sure that activities cannot be used prediction_dataset = validation_model.predict test_set_without_activities accept_values = prediction_dataset.prediction_feature.accept_values confusion_matrix = Array.new(accept_values.size,0){Array.new(accept_values.size,0)} weighted_confusion_matrix = Array.new(accept_values.size,0){Array.new(accept_values.size,0)} predictions = [] nr_unpredicted = 0 prediction_dataset.data_entries.each_with_index do |pe,i| if pe[0] and pe[1] and pe[1].numeric? prediction = pe[0] # TODO prediction_feature, convention?? # TODO generalize for multiple classes activity = test_set.data_entries[i].first confidence = prediction_dataset.data_entries[i][1] predictions << [prediction_dataset.compound_ids[i], activity, prediction, confidence] if prediction == activity if prediction == accept_values[0] confusion_matrix[0][0] += 1 weighted_confusion_matrix[0][0] += confidence elsif prediction == accept_values[1] confusion_matrix[1][1] += 1 weighted_confusion_matrix[1][1] += confidence end elsif prediction != activity if prediction == accept_values[0] confusion_matrix[0][1] += 1 weighted_confusion_matrix[0][1] += confidence elsif prediction == accept_values[1] confusion_matrix[1][0] += 1 weighted_confusion_matrix[1][0] += confidence end end else nr_unpredicted += 1 if pe[0].nil? end end validation = self.new( :prediction_dataset_id => prediction_dataset.id, :test_dataset_id => test_set.id, :nr_instances => test_set.compound_ids.size, :nr_unpredicted => nr_unpredicted, :accept_values => accept_values, :confusion_matrix => confusion_matrix, :weighted_confusion_matrix => weighted_confusion_matrix, :predictions => predictions.sort{|a,b| b[3] <=> a[3]} # sort according to confidence ) validation.save validation end end class RegressionValidation < Validation def self.create model, training_set, test_set validation_model = Model::LazarRegression.create training_set test_set_without_activities = Dataset.new(:compound_ids => test_set.compound_ids) # just to be sure that activities cannot be used prediction_dataset = validation_model.predict test_set_without_activities predictions = [] nr_unpredicted = 0 activities = test_set.data_entries.collect{|de| de.first} prediction_dataset.data_entries.each_with_index do |de,i| if de[0] and de[1] and de[1].numeric? activity = activities[i] prediction = de.first confidence = de[1] predictions << [prediction_dataset.compound_ids[i], activity, prediction,confidence] else nr_unpredicted += 1 end end validation = self.new( :prediction_dataset_id => prediction_dataset.id, :test_dataset_id => test_set.id, :nr_instances => test_set.compound_ids.size, :nr_unpredicted => nr_unpredicted, :predictions => predictions.sort{|a,b| b[3] <=> a[3]} # sort according to confidence ) validation.save validation end end end