74 citations · 91 across the 4 of their papers we have counts for
3 papers · 1 filter
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…
Simultaneous Coherent Structure Coloring facilitates interpretable clustering of scientific data by amplifying dissimilarity
Brooke E. Husic, Kristy L. Schlueter-Kuck, John O. Dabiri
The clustering of data into physically meaningful subsets often requires assumptions regarding the number, size, or shape of the subgroups. Here, we present a new method, simultane…
PotentialNet for Molecular Property Prediction
Evan N. Feinberg, Debnil Sur, Zhenqin Wu +7
The arc of drug discovery entails a multiparameter optimization problem spanning vast length scales. They key parameters range from solubility (angstroms) to protein-ligand binding…