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@sreekanth221998 sreekanth221998 released this 17 Mar 09:14
· 26 commits to main since this release
v0.1.0
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PolyMetriX v0.1.0 – First Release 🎉

We are excited to announce the first release of PolyMetriX, a comprehensive Python library designed to support digital polymer chemistry and polymer informatics workflows. 🚀

🔬 What is PolyMetriX?

PolyMetriX is an open-source machine learning framework for polymer informatics, offering:

  • Feature engineering tools for polymers, including chemical and topological featurizers.
  • A curated dataset of 7,367 polymer glass transition temperature (Tg) data points.
  • A unified pipeline for data preparation, featurization, and model training.
  • Custom splitting strategies for improved model generalization in polymer ML.

🌟 Key Features

✅ Advanced Featurizers:

  • Extracts polymer representations at hierarchical levels (polymer, backbone, and side-chain).
  • Supports Morgan fingerprints, RDKit molecular descriptors, and polymer-specific features.

✅ Curated Tg Dataset:

  • 7,367 high-quality Tg data points .
  • Provides a standardized benchmark for polymer property prediction.

✅ Robust Data Splitters:

  • Random Splitting (for standard ML tasks).
  • Leave-One-Cluster-Out Cross-Validation (LOCOCV) (for unbiased generalization tests).
  • Tg-Based Splitting (for property-driven extrapolation models).

✅ Machine Learning Workflow:

  • Supports ML-ready polymer featurization & dataset handling.
  • Compatible with Scikit-learn, PyTorch, and other ML libraries.
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