9 citations · 11 across the 2 of their papers we have counts for
5 papers
Deflation reveals dynamical structure in nondominant reaction coordinates
Brooke E. Husic, Frank Noé
The output of molecular dynamics simulations is high-dimensional, and the degrees of freedom among the atoms are related in intricate ways. Therefore, a variety of analysis framewo…
Kernel methods for detecting coherent structures in dynamical data
Stefan Klus, Brooke E. Husic, Mattes Mollenhauer +1
We illustrate relationships between classical kernel-based dimensionality reduction techniques and eigendecompositions of empirical estimates of reproducing kernel Hilbert space (R…
Predicting US State-Level Agricultural Sentiment as a Measure of Food Security with Tweets from Farming Communities
Jared Dunnmon, Swetava Ganguli, Darren Hau +1
The ability to obtain accurate food security metrics in developing areas where relevant data can be sparse is critically important for policy makers tasked with implementing food a…
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…
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…