Polymer Descriptors: The Key to Machine Learning in Polymer Informatics

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Polymer informatics is an advanced field enabling the prediction and inverse design of polymer properties through machine learning, employing descriptors that numerically encode multi-layered information about polymer structures. This article provides an introductory overview of polymer descriptors. It discusses monomer-level descriptors, methods involving optical and electrical properties derived from Density Functional Theory (DFT) calculations, extraction of force-field parameters from Molecular Dynamics (MD) simulations as descriptors, and techniques utilizing macroscopic characteristics like thermal conductivity and elastic modulus obtained from MD simulations. The integrated use of these multi-scale descriptors is expected to enhance prediction accuracy and interpretability, leading to new insights into the relationship between molecular behaviour and polymer properties, as well as enabling sustainable material development.

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Chia-Hsiu CHEN

MI-6 Ltd.Lead Data Scientist

Ph.D. in Engineering specializing in Chemoinformatics (University of Tokyo, Funatsu Laboratory). Previously worked at Kao Corporation focusing on Materials Informatics (MI). Expert in organic small molecules and polymers, with extensive experience in condition/formulation optimization. Proven track record in applying MI analysis across diverse research themes.

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