config_prediction_polymers.yaml

input_mapping:
  "%SA":
    label: "Percentage of SA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%ADP':
    label: "Percentage of DP"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%DDDA':
    label: "Percentage of DDDA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.11
    example: 0
  '%AZL':
    label: "Percentage of AZL"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%1,4-CHDA':
    label: "Percentage of 1.4-CHDA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 30.5
  '%1,4-CHDA (95% trans)':
    label: "Percentage of 1.4-CHDA (95% trans)"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%1,3-CHDA':
    label: "Percentage of 1.3-CHDA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%1,2-CHDA':
    label: "Percentage of 1.2-CHDA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%HHPA':
    label: "Percentage of HHPA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%PA':
    label: "Percentage of PA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%IPA':
    label: "Percentage of IPA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 49.8
  '%TPA':
    label: "Percentage of TPA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 19.7
  '%TMA':
    label: "Percentage of TMA"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%EG':
    label: "Percentage of EG"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%DEG':
    label: "Percentage of DEG"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%1,3-PROP':
    label: "Percentage of 1.3-PROP"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%1,4-BUT':
    label: "Percentage of 1.4-BUT"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%HDO':
    label: "Percentage of HDO"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%NPG':
    label: "Percentage of NPG"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%1,4-CHDM':
    label: "Percentage of 1.4-CHDM"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 48.4
  '%1,3-CHDM':
    label: "Percentage of 1.3-CHDM"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  '%TMCD':
    label: "Percentage of TMCD"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 50.8
  '%TMP':
    label: "Percentage of TMP"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 1
    example: 0
  '%MPD':
    label: "Percentage of MPD"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0.8
  '%TCDDM':
    label: "Percentage of TCDDM"
    comp_type: Slider
    minimum: 0
    maximum: 100
    step: 0.1
    example: 0
  'Mw (PS)':
    label: "Weight-average molecular weight (PS)"
    comp_type: Number
    precision: 0
    example: 28004
  'AN':
    label: "Acid number"
    comp_type: Number
    precision: 2
    example: 4.46
  'OHN':
    label: "Hydroxyl number"
    comp_type: Number
    precision: 0
    example: 14


input_order:
- keys: ['%SA', '%ADP', '%DDDA', '%AZL', '%1,4-CHDA', '%1,4-CHDA (95% trans)', '%1,3-CHDA', '%1,2-CHDA', '%HHPA', '%PA', '%IPA', '%TPA', '%TMA']
  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)', "AN", "OHN"]
  markdown: "Your additional molecular information"


output_mapping:
  Tg: 
    label: "Estimated Tg (°C) of your polymer"
    comp_type: "Number"
    precision: 0
  Tg_uncertainty:
    label: "Prediction uncertainty (%)"
    comp_type: "Number"
    precision: 0
  IV: 
    label: "Estimated IV (dL/g) of your polymer"
    comp_type: "Number"
    precision: 0
  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:
  additional_markdown:
    page_title: "Polymer's Tg and IV prediction"
    main_title: "Predict the glass transition temperature (Tg) and intrinsic viscosity (IV) of your material"
    details: "This AI model provides the estimation of the Tg and IV from polymer compounding"
    interpretation: "Results interpretation" # Necessary only for prediction (useless for inverse design)
  size:
    input_column_scale: 0.5
    input_column_min_width: 80


inference:
  model_path: "./polymerlearn/data_models/"
  encoder_path: ""
  scaler_inputs_path: ""
  scaler_targets_path: ""
  explainer_path: ""
  inverse_design: True


webapp:
  server_port: 7860