refactored to be compliant with new QM9GNN2_Multitask and retrained

tjresearch · May 31, 2020 · e63db47 · e63db47
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diff --git a/multitask/Calculate_Transfer_Coeffs.ipynb b/multitask/Calculate_Transfer_Coeffs.ipynb
diff --git a/multitask/Demo.ipynb b/multitask/Demo.ipynb
diff --git a/multitask/QM9GNN2_Multitask.ipynb b/multitask/QM9GNN2_Multitask.ipynb
diff --git a/multitask/demo_models/A.txt b/multitask/demo_models/A.txt
@@ -1,2 +1,2 @@
-3.412757305
-1.406808187512927
+3.3739112700000002
+1.4215128418985483
diff --git a/multitask/demo_models/ABalpha.h5 b/multitask/demo_models/ABalpha.h5
diff --git a/multitask/demo_models/B.txt b/multitask/demo_models/B.txt
@@ -1,2 +1,2 @@
-1.398395445
-0.47360727076547504
+1.4166138099999999
+0.432646571949188
diff --git a/multitask/demo_models/C.txt b/multitask/demo_models/C.txt
@@ -1,2 +1,2 @@
-1.118988849
-0.33616344052785574
+1.1338870200000002
+0.32251488017968966
diff --git a/multitask/demo_models/Cr2u0.h5 b/multitask/demo_models/Cr2u0.h5
diff --git a/multitask/demo_models/alpha.txt b/multitask/demo_models/alpha.txt
@@ -1,2 +1,2 @@
-75.200598
-8.132146756078374
+75.30307
+8.120679766811396
diff --git a/multitask/demo_models/cv.txt b/multitask/demo_models/cv.txt
@@ -1,2 +1,2 @@
-31.621441700000002
-4.026926277000997
+31.610122
+4.034646373985705
diff --git a/multitask/demo_models/cvg298zpve.h5 b/multitask/demo_models/cvg298zpve.h5
diff --git a/multitask/demo_models/g298.txt b/multitask/demo_models/g298.txt
@@ -1,2 +1,2 @@
--411.77153483499995
-39.697672451845726
+-409.41995862
+39.600901512732456
diff --git a/multitask/demo_models/h298.txt b/multitask/demo_models/h298.txt
@@ -1,2 +1,2 @@
--411.72869153939996
-39.69697936686209
+-409.37720973800003
+39.60019960141554
diff --git a/multitask/demo_models/h298lumou298.h5 b/multitask/demo_models/h298lumou298.h5
diff --git a/multitask/demo_models/homo.txt b/multitask/demo_models/homo.txt
@@ -1,2 +1,2 @@
--0.23966562999999996
-0.02247064324186337
+-0.2392446
+0.022844549696590652
diff --git a/multitask/demo_models/homomu.h5 b/multitask/demo_models/homomu.h5
diff --git a/multitask/demo_models/lumo.txt b/multitask/demo_models/lumo.txt
@@ -1,2 +1,2 @@
-0.01064883
-0.046727901949810455
+0.0120321
+0.04676457676051394
diff --git a/multitask/demo_models/mu.txt b/multitask/demo_models/mu.txt
@@ -1,2 +1,2 @@
-2.70378091
-1.5639344455432178
+2.7247790999999997
+1.535490439876846
diff --git a/multitask/demo_models/r2.txt b/multitask/demo_models/r2.txt
@@ -1,2 +1,2 @@
-1189.75396851
-277.713157288241
+1172.1796918
+253.09138736082298
diff --git a/multitask/demo_models/u0.txt b/multitask/demo_models/u0.txt
@@ -1,2 +1,2 @@
--411.73811431919995
-39.69718700122523
+-409.386611697
+39.600410636129055
diff --git a/multitask/demo_models/u298.txt b/multitask/demo_models/u298.txt
@@ -1,2 +1,2 @@
--411.7296357207
-39.696979369310895
+-409.378153931
+39.600199590978626
diff --git a/multitask/demo_models/zpve.txt b/multitask/demo_models/zpve.txt
@@ -1,2 +1,2 @@
-0.14863834099999998
-0.03304646271856519
+0.14983648799999996
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diff --git a/multitask/single_task_trained_models/A.h5 b/multitask/single_task_trained_models/A.h5
diff --git a/multitask/single_task_trained_models/B.h5 b/multitask/single_task_trained_models/B.h5
diff --git a/multitask/single_task_trained_models/C.h5 b/multitask/single_task_trained_models/C.h5
diff --git a/multitask/single_task_trained_models/alpha.h5 b/multitask/single_task_trained_models/alpha.h5
diff --git a/multitask/single_task_trained_models/cv.h5 b/multitask/single_task_trained_models/cv.h5
diff --git a/multitask/single_task_trained_models/g298.h5 b/multitask/single_task_trained_models/g298.h5
diff --git a/multitask/single_task_trained_models/h298.h5 b/multitask/single_task_trained_models/h298.h5
diff --git a/multitask/single_task_trained_models/homo.h5 b/multitask/single_task_trained_models/homo.h5
diff --git a/multitask/single_task_trained_models/lumo.h5 b/multitask/single_task_trained_models/lumo.h5
diff --git a/multitask/single_task_trained_models/mu.h5 b/multitask/single_task_trained_models/mu.h5
diff --git a/multitask/single_task_trained_models/r2.h5 b/multitask/single_task_trained_models/r2.h5
diff --git a/multitask/single_task_trained_models/u0.h5 b/multitask/single_task_trained_models/u0.h5
diff --git a/multitask/single_task_trained_models/u298.h5 b/multitask/single_task_trained_models/u298.h5
diff --git a/multitask/single_task_trained_models/zpve.h5 b/multitask/single_task_trained_models/zpve.h5