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apfeforpi

Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal conductivity amorphous polymers

automatminer

An automatic engine for predicting materials properties.

densegnn

DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules

llm-predictor

The strategy of material dataset based on Tokens, utilizing LLM to achieve material prediction, discovery, and design.

pc_co2rr_ml

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

radonpy

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

sisso

A data-driven method combining symbolic regression and compressed sensing for accurate & interpretable models.

transformer-xl