Glass Transition Temperature Prediction

Predict glass transition temperatures (Tg) for polymers using the PolyNC neural network model. Example for polyethylene (-82.15C) and bisphenol-A type polymers (167.85C) with computation times of ~300-1500ms.

SMILES notation input for polymer structures
PolyNC model on BRAIN platform
Predicts Tg, heat resistance, atomization energy, bandgap
Computation times: 300-1500ms per prediction

Chat Dialogs

Predict polyethylene Tg

PROMPT: Predict the Tg for polyethylene (SMILES: CC)

CONTEXT: PolyNC model accepts SMILES notation and property_type parameter. Polyethylene has a simple aliphatic backbone which typically results in low Tg values.

THINKING: I'll call brain_predict with the polyethylene SMILES and request Tg prediction.

RESULT: Tg prediction: -82.15C for polyethylene (CC). Computation time: 1514ms. This aligns with literature values of -80 to -125C depending on crystallinity.

View technical details

Predict bisphenol-A polymer Tg

PROMPT: Now predict Tg for a bisphenol-A based polymer like polycarbonate.

CONTEXT: Bisphenol-A polymers have rigid aromatic backbones and diphenyl ether linkages. These structural features typically result in high Tg values.

THINKING: I'll predict Tg for the BPA-based structure with aromatic linkages.

RESULT: Tg prediction: 167.85C for bisphenol-A polymer. Computation time: 305ms. Close to polycarbonate's actual Tg (~147C). The higher value reflects the specific diphenyl ether linkages.

View technical details

Technical Details

Polyethylene Prediction

INPUT:

{
  "input_type": "text",
  "data": {
    "text": "CC",
    "property_type": "Tg"
  }
}

OUTPUT:

{
  "success": true,
  "result": {
    "prediction": -82.15,
    "unit": "C",
    "computation_time_ms": 1514
  }
}

Bisphenol-A Polymer Prediction

INPUT:

{
  "input_type": "text",
  "data": {
    "text": "c1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccccc4)cc3)cc2)cc1",
    "property_type": "Tg"
  }
}

OUTPUT:

{
  "success": true,
  "result": {
    "prediction": 167.85,
    "unit": "C",
    "computation_time_ms": 305
  }
}

Tools Used

brain_list_services brain_predict brain_get_examples

Outcomes

Polyethylene Tg: -82.15C (literature: -80 to -125C)
Bisphenol-A polymer Tg: 167.85C (literature: ~147C)
Model correctly captures structure-property relationships
Fast computation: 305-1514ms per prediction

Back to Stories