module OpenTox module Algorithm class Classification def self.weighted_majority_vote compound, params neighbors = params[:neighbors] return {:value => nil,:confidence => nil,:warning => "Cound not find similar compounds."} if neighbors.empty? weighted_sum = {} sim_sum = 0.0 confidence = 0.0 neighbors.each do |row| n,sim,acts = row confidence = sim if sim > confidence # distance to nearest neighbor acts.each do |act| weighted_sum[act] ||= 0 weighted_sum[act] += sim end end case weighted_sum.size when 1 return {:value => weighted_sum.keys.first, :confidence => weighted_sum.values.first/neighbors.size.abs} when 2 sim_sum = weighted_sum[weighted_sum.keys[0]] sim_sum -= weighted_sum[weighted_sum.keys[1]] sim_sum > 0 ? prediction = weighted_sum.keys[0] : prediction = weighted_sum.keys[1] #confidence = (sim_sum/neighbors.size).abs return {:value => prediction,:confidence => confidence} else bad_request_error "Cannot predict more than 2 classes, multinomial classifications is not yet implemented. Received classes were: '#{weighted.sum.keys}'" end end # Classification with majority vote from neighbors weighted by similarity # @param [Hash] params Keys `:activities, :sims, :value_map` are required # @return [Numeric] A prediction value. def self.fminer_weighted_majority_vote neighbors, training_dataset neighbor_contribution = 0.0 confidence_sum = 0.0 $logger.debug "Weighted Majority Vote Classification." values = neighbors.collect{|n| n[2]}.uniq neighbors.each do |neighbor| i = training_dataset.compound_ids.index n.id neighbor_weight = neighbor[1] activity = values.index(neighbor[2]) + 1 # map values to integers > 1 neighbor_contribution += activity * neighbor_weight if values.size == 2 # AM: provide compat to binary classification: 1=>false 2=>true case activity when 1 confidence_sum -= neighbor_weight when 2 confidence_sum += neighbor_weight end else confidence_sum += neighbor_weight end end if values.size == 2 if confidence_sum >= 0.0 prediction = values[1] elsif confidence_sum < 0.0 prediction = values[0] end elsif values.size == 1 # all neighbors have the same value prediction = values[0] else prediction = (neighbor_contribution/confidence_sum).round # AM: new multinomial prediction end confidence = (confidence_sum/neighbors.size).abs {:value => prediction, :confidence => confidence.abs} end # Local support vector regression from neighbors # @param [Hash] params Keys `:props, :activities, :sims, :min_train_performance` are required # @return [Numeric] A prediction value. def self.local_svm_classification(params) confidence = 0.0 prediction = nil $logger.debug "Local SVM." if params[:activities].size>0 if params[:props] n_prop = params[:props][0].collect.to_a q_prop = params[:props][1].collect.to_a props = [ n_prop, q_prop ] end activities = params[:activities].collect.to_a activities = activities.collect{|v| "Val" + v.to_s} # Convert to string for R to recognize classification prediction = local_svm_prop( props, activities, params[:min_train_performance]) # params[:props].nil? signals non-prop setting prediction = prediction.sub(/Val/,"") if prediction # Convert back confidence = 0.0 if prediction.nil? #$logger.debug "Prediction: '" + prediction.to_s + "' ('#{prediction.class}')." confidence = get_confidence({:sims => params[:sims][1], :activities => params[:activities]}) end {:value => prediction, :confidence => confidence} end end end end