ArticleJournal of chemical theory and computation2025
Relevant, Hidden, and Frustrated Information in High-Dimensional Analyses of Complex Dynamical Systems with Internal Noise.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
4 authors.
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Abstract
Extracting from trajectory data meaningful information to understand complex molecular systems might be nontrivial. High-dimensional analyses are typically assumed to be desirable, if not required, to prevent losing important information. But to what extent such high-dimensionality is really needed/beneficial often remains unclear. Here we challenge such a fundamental general problem. As a representative case of a system with internal dynamical complexity, we study atomistic molecular dynamics trajectories of liquid water and ice coexisting in dynamical equilibrium at the solid/liquid transition temperature. To attain an intrinsically high-dimensional analysis, we use as an example an abstract high-dimensional descriptor of local molecular environments (e.g., Smooth Overlap of Atomic Positions, SOAP), obtaining a large dataset containing 2.56 × 10
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