polymer-informatics

RadonPy is a Python library to automate physical property calculations for polymer informatics.

PolyMetriX is a comprehensive Python library that powers the entire machine learning workflow for polymer informatics.

Unified machine learning model for predicting polymer properties through human language instructions

Awesome list about AI4Polymer

A open source book for AI4Polymer

Data enhancement scheme for addressing the dilemma of small data on machine learning for polymer.

A comprehensive database collection for AI4Polymer

ANN for data-driven modelling of polymerization processes

ANN for reactivity ratios in FRP

Contrastive representation learning for polymer informatics

A package for performing operations on infinite polymers.

A simple yet useful journal recommendation system of AI4Polymer

Beginner-friendly Transformer framework for polymer SMILES generation and molecular design learning.

Agent skill for original STCA polymer screening, rule extraction and rule-guided candidate design.

🥉 3rd of 145 teams at ANRF AISEHack 2.0 — seven polymer properties from PSMILES via a physics-constrained multi-task ensemble. Public LB 0.924.

Polymer property prediction from SMILES for the NeurIPS 2025 Open Polymer Prediction Kaggle competition: RDKit/Mordred features, grouped CV, LightGBM and CatBoost per target.

Physics-informed machine-learning predictor for solute diffusivity in swollen polymer systems using complementary QRF and MLP models.

OHMind is a state-of-the-art platform for LLM-Agent-driven polymer design of hydroxide exchange membrane applications

Interpretable STCA screening of polymer dielectrics, with built-in Tg and EC rules and support for training on custom data.

Materials-informatics workflow for curating hydrogel bioink formulation, rheology, and 3D-printing records, with provenance, record-linkage checks, and separate API and benchmark exercises