duyen-2004/Tg_ECNLE

Tg Prediction + ECNLE

Web application for predicting glass transition temperature (Tg) from SMILES.

Models

• —GPR
• —Random Forest
• —LightGBM
• —XGBoost
• —Extra Trees
• —TinyLlama + LoRA

Features

• —CAS Common Chemistry lookup
• —PubChem fallback
• —Manual SMILES input
• —Tg prediction
• —ECNLE calculation
• —3D molecular visualization

The CAS API key is stored as a Hugging Face Space Secret named:

CASAPIKEY