Unsupervised Learning Methods for Molecular Simulation Data
Aldo Glielmo, Brooke E. Husic, Álex Rodríguez, Cecilia Clementi, Frank Noé, Alessandro Laio
Abstract
. We divide our discussion into self-contained sections, each discussing a specific method. In each section, we briefly touch upon the mathematical and algorithmic foundations of the method, highlight its strengths and limitations, and describe the specific ways in which it has been used-or can be used-to analyze molecular simulation data.
Topics & Concepts
Cluster analysisDimensionality reductionUnsupervised learningRepresentation (politics)Field (mathematics)Artificial intelligenceFeature (linguistics)Curse of dimensionalityComputer scienceChemistryMachine learningPure mathematicsPhilosophyPolitical scienceLinguisticsPoliticsLawMathematicsMachine Learning in Materials ScienceProtein Structure and DynamicsMetabolomics and Mass Spectrometry Studies