prediction interval for regression

3 files changed, 6 insertions, 1 deletions

diff --git a/lib/model.rb b/lib/model.rb
index 5da5dc8..8e657b8 100644
--- a/lib/model.rb
+++ b/lib/model.rb
@@ -63,10 +63,11 @@ module OpenTox
         end
         neighbors.delete_if{|n| n['features'].empty? or n['features'][prediction_feature.id.to_s] == [nil] }
         if neighbors.empty?
-          prediction.merge!({:value => nil,:confidence => nil,:warning => "Could not find similar compounds with experimental data in the training dataset."})
+          prediction.merge!({:value => nil,:confidence => nil,:warning => "Could not find similar compounds with experimental data in the training dataset.",:neighbors => []})
         else
           prediction.merge!(Algorithm.run(prediction_algorithm, compound, {:neighbors => neighbors,:training_dataset_id=> training_dataset_id,:prediction_feature_id => prediction_feature.id}))
           prediction[:neighbors] = neighbors
+          prediction[:neighbors] ||= []
         end
         prediction
       end
diff --git a/lib/regression.rb b/lib/regression.rb
index af72d7d..5021fb3 100644
--- a/lib/regression.rb
+++ b/lib/regression.rb
@@ -66,6 +66,7 @@ module OpenTox
             prediction[:warning] = "Could not create local PLS model. Using weighted average of similar compounds."
             return prediction
           else
+            prediction[:prediction_interval] = [10**(prediction[:value]-1.96*prediction[:rmse]), 10**(prediction[:value]+1.96*prediction[:rmse])]
             prediction[:value] = 10**prediction[:value]
             prediction[:rmse] = 10**prediction[:rmse]
             prediction
diff --git a/test/regression.rb b/test/regression.rb
index 8dfb6d7..ad460b5 100644
--- a/test/regression.rb
+++ b/test/regression.rb
@@ -26,7 +26,10 @@ class LazarRegressionTest < MiniTest::Test
     model = Model::LazarRegression.create(training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression")
     compound = Compound.from_smiles "NC(=O)OCCC"
     prediction = model.predict compound
+    p prediction
     refute_nil prediction[:value]
+    refute_nil prediction[:prediction_interval]
+    refute_empty prediction[:neighbors]
   end
 
   def test_local_physchem_regression