Welcome to polymon’s documentation!

polymon is a Python package for polymer property prediction. It enables diverse data processing methods, models, and training strategies for polymer property prediction.

Installation

• Installation

Package Reference

• polymon.data
  • dataset
  • dedup
  • featurizer
  • polymer
• polymon.model
  • ModelWrapper
  • KFoldModel
  • LinearEnsembleRegressor
  • EnsembleModelWrapper
  • Models
    • gatv2
    • attentivefp
    • dimenetpp
    • gatv2vn
    • gin
    • pna
    • gvp
    • gatv2chainreadout
    • gt
    • kan_gatv2
    • gps
    • kan_gps
    • fastkan
    • efficientkan
    • fourierkan
    • fastkan_gatv2
    • gatv2_lineevo
    • gatv2_sage
    • gatv2_source
    • gatv2_pe
    • gatv2_embed_residual
    • kan_gin
    • fastkan_gin
    • kan_gcn
    • dmpnn
    • kan_dmpnn
• polymon.estimator
  • Available Estimators
    • Atom Contribution Estimator
    • Density Estimator (van der Waals)
    • Density Estimator (Fedors)
    • Density Estimator (IBM)
    • Low Fidelity Estimator
    • Machine Learning Estimator
    • Rg Estimator (NetworkX)
    • Rg Estimator (DFS)
• polymon.exp
  • Pipeline
  • Trainer

CLI

• Train
• Merge
• Predict