Update config_prediction_polymers.yaml

config_prediction_polymers.yaml

@@ -1,134 +1,194 @@
 input_mapping:
   "%SA":
     label: "Percentage of SA"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%ADP':
     label: "Percentage of DP"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%DDDA':
     label: "Percentage of DDDA"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%AZL':
     label: "Percentage of AZL"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%1,4-CHDA':
     label: "Percentage of 1.4-CHDA"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%1,4-CHDA (95% trans)':
     label: "Percentage of 1.4-CHDA (95% trans)"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%1,3-CHDA':
     label: "Percentage of 1.3-CHDA"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%1,2-CHDA':
     label: "Percentage of 1.2-CHDA"
-    comp_type: Number
-    precision: 1
-    example: 0.5
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
+    example: 50
   '%HHPA':
     label: "Percentage of HHPA"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%PA':
     label: "Percentage of PA"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%IPA':
     label: "Percentage of IPA"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%TPA':
     label: "Percentage of TPA"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%TMA':
     label: "Percentage of TMA"
-    comp_type: Number
-    precision: 1
-    example: 0.5
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
+    example: 50
   '%EG':
     label: "Percentage of EG"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%DEG':
     label: "Percentage of DEG"
-    comp_type: Number
-    precision: 1
-    example: 0.3
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
+    example: 30
   '%1,3-PROP':
     label: "Percentage of 1.3-PROP"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%1,4-BUT':
     label: "Percentage of 1.4-BUT"
-    comp_type: Number
-    precision: 1
-    example: 0.2
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
+    example: 20
   '%HDO':
     label: "Percentage of HDO"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%NPG':
     label: "Percentage of NPG"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%1,4-CHDM':
     label: "Percentage of 1.4-CHDM"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%1,3-CHDM':
     label: "Percentage of 1.3-CHDM"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%TMCD':
     label: "Percentage of TMCD"
-    comp_type: Number
-    precision: 1
-    example: 0.5
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
+    example: 50
   '%TMP':
     label: "Percentage of TMP"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%MPD':
     label: "Percentage of MPD"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   '%TCDDM':
     label: "Percentage of TCDDM"
-    comp_type: Number
-    precision: 1
+    comp_type: Slider
+    minimum: 0
+    maximum: 100
+    step: 1
     example: 0
   'Mw (PS)':
-    label: "Molecular weight"
+    label: "Weight-average molecular weight"
     comp_type: Number
     precision: 0
     example: 22358
+  'AN':
+    label: "Acid number"
+    comp_type: Number
+    precision: 1
+    example: 4.1
+  'OHN':
+    label: "Hydroxyl number"
+    comp_type: Number
+    precision: 0
+    example: 25
 
 
 input_order:
@@ -136,8 +196,8 @@ input_order:
   markdown: "Your acid proportions"
 - keys: ['%EG', '%DEG', '%1,3-PROP', '%1,4-BUT', '%HDO', '%NPG', '%1,4-CHDM', '%1,3-CHDM', '%TMCD', '%TMP', '%MPD', '%TCDDM']
   markdown: "Your glycol proportions"
-- keys: ['Mw (PS)']
-  markdown: "Your molecular weight"
+- keys: ['Mw (PS)', "AN", "OHN"]
+  markdown: "Your additional molecular information"
 
 
 output_mapping:
@@ -148,11 +208,20 @@ output_mapping:
     label: "Prediction uncertainty (%)"
     comp_type: "Number"
     precision: 0
+  IV: 
+    label: "Estimated IV of your polymer"
+    comp_type: "Text"
+  IV_uncertainty:
+    label: "Prediction uncertainty (%)"
+    comp_type: "Number"
+    precision: 0
 
 # Output order must exclude the interpretation
 output_order: 
 - keys: ["Tg", "Tg_uncertainty"]
   markdown: "Tg of your polymer"
+- keys: ["IV", "IV_uncertainty"]
+  markdown: "IV of your polymer"
 
 
 interface_parameters:
@@ -167,7 +236,7 @@ interface_parameters:
 
 
 inference:
-  model_path: "./polymerlearn/data_models/tg_model_test.pth"
+  model_path: "./polymerlearn/data_models/"
   encoder_path: ""
   scaler_inputs_path: ""
   scaler_targets_path: ""