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physics.bio-ph2018
Variational Selection of Features for Molecular Kinetics
Martin K. Scherer, Brooke E. Husic, Moritz Hoffmann +3
The modeling of atomistic biomolecular simulations using kinetic models such as Markov state models (MSMs) has had many notable algorithmic advances in recent years. The variationa…
physics.bio-ph2017★ 2 cited
Unsupervised learning of dynamical and molecular similarity using variance minimization
Brooke E. Husic, Vijay S. Pande
In this report, we present an unsupervised machine learning method for determining groups of molecular systems according to similarity in their dynamics or structures using Ward's…