Published May 25, 2026 | Version v0.1.0
Software Open

copolymer-reactivity: Condition-aware prediction of radical copolymer architecture

Authors/Creators

  • 1. Laboratory of Organic and Macromolecular Chemistry (IOMC), Friedrich Schiller University Jena, Humboldtstrasse 10, 07743 Jena, Germany
  • 2. Laboratory of Organic and Macromolecular Chemistry (IOMC) & Jena Center for Soft Matter (JCSM), Friedrich Schiller University Jena, 07743 Jena, Germany
  • 3. Zakodium Sàrl, Lonay, Switzerland
  • 4. Physics Department and CSMB, Humboldt-Universität zu Berlin, Zum Großen Windkanal 2, D-12489 Berlin, Germany
  • 5. Laboratory of Organic and Macromolecular Chemistry (IOMC) & Jena Center for Soft Matter (JCSM), Friedrich Schiller University Jena, 07743 Jena, Germany; Center for Energy and Environmental Chemistry Jena (CEEC Jena) & Helmholtz Institute for Polymers in Energy Applications Jena (HIPOLE Jena), 07743 Jena, Germany

Description

A condition-aware machine-learning model and FastAPI service that predicts the microstructure of radical copolymers (alternating, random, or gradient) from two monomer structures and the reaction conditions (solvent, temperature, polymerisation mechanism). Combines an XGBoost classifier on XTB-derived monomer descriptors with a nearest-neighbour literature lookup over a curated dataset of ~3,800 copolymerisations extracted from ~1,200 publications.

Notes

If you use this software, please cite it as below.

Files

lamalab-org/copolymer-reactivity-v0.1.0.zip

Files (158.6 MB)

Name Size Download all
md5:86fffcf083b29f23764ec06b56972160
158.6 MB Preview Download

Additional details

Related works

Is supplement to
Software: https://github.com/lamalab-org/copolymer-reactivity/tree/v0.1.0 (URL)

Software

Repository URL
https://github.com/lamalab-org/copolymer-reactivity