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physics.comp-ph2018★ 26 cited
A kernel-based approach to molecular conformation analysis
Stefan Klus, Andreas Bittracher, Ingmar Schuster +1
We present a novel machine learning approach to understanding conformation dynamics of biomolecules. The approach combines kernel-based techniques that are popular in the machine l…
physics.comp-ph2017★ 21 cited
Data-driven Computation of Molecular Reaction Coordinates
Andreas Bittracher, Ralf Banisch, Christof Schütte
The identification of meaningful reaction coordinates plays a key role in the study of complex molecular systems whose essential dynamics is characterized by rare or slow transitio…