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Dr. Marco Werner

Institute Theory of Polymers
+49 351 4658 1785 +49 351 4658 752

Fields of Research

Machine learning of structure-property-relationships

  • Patterns in chemical sequences that control, for instance, the interaction of copolymers with lipid membranes.
  • Hidden physical variables in chemical space revealed by „trans-encoder“ neural networks [1].
  • Inverse problems and artificial intelligence in soft materials design.

Static and dynamic conformation patterns

  • Unsupervised learning of classes of polymer conformations and collective ordering.
  • Precursor patterns for crystal nucleation in entangled polymer melts.

Data-driven coarse-graining of simulation models

  • Machine learned implicit solvents and their potential for larger scale simulations of self-assembly.
  • Transfer learning of physical patterns between different levels of coarse-graining.

Selected publications:

[1] M. Werner, ACS Macro Letters 10 (2021) 1333-1338.

[2] M. Werner, Y. Guo, V.A. Baulin, npj Computational Materials 6 (2020) 72.