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

Authors: Schilling-Wilhelmi, Mara; Bulgakov, Boris; Patiny, Luc; Kapoor, Sarthak; Jablonka, Kevin Maik;

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

Abstract

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.

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