Added left out uncertaintiesw for fitting UQ that is not used in asse…

…ssing a model.

examples/single_runs/bw_rf/template/fit.py

@@ -71,7 +71,6 @@ def main():
     model = domain_model(gs_model, ds_model, uq_model, splits)
     cv = nested_cv(X, y, g, model, splits, save=run_name)
     cv.assess()
-    cv.push('leschultz/cmg:{}'.format(data_name))
 
 
 if __name__ == '__main__':

examples/single_runs/gt_rf/make_runs.sh

@@ -9,7 +9,7 @@ sets=(
       "super_cond"
       )
 
-gtgrid=(0.01 0.05 0.1 0.5 1.0 5.0 10.0 50.0)
+gtgrid=(0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 0.09 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 2.0 3.0 4.0 5.0 6.0 7.0 8.0 9.0 10.0)
 
 for i in "${sets[@]}"
 do

examples/single_runs/gt_rf/template/fit.py

@@ -71,7 +71,6 @@ def main():
     model = domain_model(gs_model, ds_model, uq_model, splits, gts, gtb)
     cv = nested_cv(X, y, g, model, splits, save=run_name)
     cv.assess()
-    cv.push('leschultz/cmg:{}'.format(data_name))
 
 
 if __name__ == '__main__':

examples/single_runs/kernel_rf/template/fit.py

@@ -71,7 +71,6 @@ def main():
     model = domain_model(gs_model, ds_model, uq_model, splits)
     cv = nested_cv(X, y, g, model, splits, save=run_name)
     cv.assess()
-    cv.push('leschultz/cmg:{}'.format(data_name))
 
 
 if __name__ == '__main__':

examples/single_runs/nn/template/fit.py

@@ -111,7 +111,7 @@ def main():
     model = domain_model(gs_model, ds_model, uq_model, splits)
     cv = nested_cv(X, y, g, model, splits, save=run_name)
     cv.assess()
-    cv.push('leschultz/cmg:{}'.format(data_name))
+    cv.push('leschultz/cmg-nn-{}:latest'.format(data_name))
 
 
 if __name__ == '__main__':

examples/single_runs/ols/template/fit.py

@@ -72,7 +72,7 @@ def main():
     model = domain_model(gs_model, ds_model, uq_model, splits)
     cv = nested_cv(X, y, g, model, splits, save=run_name)
     cv.assess()
-    cv.push('leschultz/cmg:{}'.format(data_name))
+    cv.push('leschultz/cmg-ols-{}:latest'.format(data_name))
 
 
 if __name__ == '__main__':

examples/single_runs/rf/template/fit.py

@@ -71,7 +71,7 @@ def main():
     model = domain_model(gs_model, ds_model, uq_model, splits)
     cv = nested_cv(X, y, g, model, splits, save=run_name)
     cv.assess()
-    cv.push('leschultz/cmg:{}'.format(data_name))
+    cv.push('leschultz/cmg-rf-{}:latest'.format(data_name))
 
 
 if __name__ == '__main__':

setup.py

@@ -2,7 +2,7 @@
 
 # Package information
 name = 'madml'
-version = '0.6.3'  # Need to increment every time to push to PyPI
+version = '0.6.4'  # Need to increment every time to push to PyPI
 description = 'Application domain of machine learning in materials science.'
 url = 'https://github.com/leschultz/'\
       'materials_application_domain_machine_learning.git'

src/madml/models/combine.py

@@ -116,7 +116,7 @@ def __init__(
         self.uq_model = uq_model
         self.bins = bins
         self.save = save
-        self.splits = splits
+        self.splits = copy.deepcopy(splits)
         self.gts = gts
         self.gtb = gtb
 
@@ -125,6 +125,17 @@ def __init__(
         if self.uq_model:
             self.dists.append('y_stdc/std(y)')
             self.methods.append('_bin')
+
+            # Add a splitter to calibrate UQ and prevent overfitting
+            uqsplits = []
+            for i in self.splits:
+                if 'calibration' == i[0]:
+                    i = copy.deepcopy(i)
+                    i = ('fit', i[1])
+                    uqsplits.append(i)
+
+            self.splits += uqsplits
+
         if self.ds_model:
             self.dists.append('dist')
 
@@ -269,14 +280,16 @@ def fit(self, X, y, g):
         data_cv['y/std(y)'] = data_cv['y']/data_cv['std(y)']
         data_cv['id'] = abs(data_cv['r/std(y)']) < self.gts  # Ground truth
 
-        # Fit on hold out data ID
+        # Fit UQ on hold out data ID
         if self.uq_model:
-            data_id = data_cv[data_cv['splitter'] == 'calibration']
+            data_id = data_cv[data_cv['splitter'] == 'fit']
             self.uq_model.fit(
                               data_id['y'].values,
                               data_id['y_pred'].values,
                               data_id['y_stdu'].values
                               )
+
+            data_cv = data_cv[data_cv['splitter'] != 'fit']
             data_cv['y_stdc'] = self.uq_model.predict(data_cv['y_stdu'].values)
             data_cv['y_stdc/std(y)'] = data_cv['y_stdc']/data_cv['std(y)']
             data_cv['z'] = data_cv['r']/data_cv['y_stdc']

src/madml/plots.py

@@ -72,7 +72,7 @@ def generate_plots(data_cv, ystd, bins, save, gts, gtb, dists):
                 )
 
         # For each splitter of data
-        for split, values in data_cv.groupby(['splitter']):
+        for split, values in data_cv.groupby('splitter'):
 
             sub = '{}'.format(split)
             parity(