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Author

Timotej Bernat

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#graph neural networks Open access Oct 2026

Code and data for "Polymer Property Prediction via an Automated Molecular Dynamics Pipeline and Transfer Learning"

Code and data accompanying the manuscript Polymer Property Prediction via an Automated Molecular Dynamics Pipeline and Transfer Learning (J. N. Law, D. Lazarenko, T. Bernat, B. C. Knott, M. R. Shirts). The study builds short oligomers (trimers) directly from monomer SMILES and a polymerization mechanism, parameterizes...

Jeffrey Law, Daria Lazarenko, Timotej Bernat et al. · 0 citations
#graph neural networks Open access Oct 2026

Code and data for "Polymer Property Prediction via an Automated Molecular Dynamics Pipeline and Transfer Learning"

Code and data accompanying the manuscript Polymer Property Prediction via an Automated Molecular Dynamics Pipeline and Transfer Learning (J. N. Law, D. Lazarenko, T. Bernat, B. C. Knott, M. R. Shirts). The study builds short oligomers (trimers) directly from monomer SMILES and a polymerization mechanism, parameterizes...

Jeffrey Law, Daria Lazarenko, Timotej Bernat et al. · 0 citations

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