105,528 research outputs found
Machine learning of microscopic structure-dynamics relationships in complex molecular systems
In many complex molecular systems, the macroscopic ensemble's properties are
controlled by microscopic dynamic events (or fluctuations) that are often
difficult to detect via pattern-recognition approaches. Discovering the
relationships between local structural environments and the dynamical events
originating from them would allow unveiling microscopic level
structure-dynamics relationships fundamental to understand the macroscopic
behavior of complex systems. Here we show that, by coupling advanced structural
(e.g., Smooth Overlap of Atomic Positions, SOAP) with local dynamical
descriptors (e.g., Local Environment and Neighbor Shuffling, LENS) in a unique
dataset, it is possible to improve both individual SOAP- and LENS-based
analyses, obtaining a more complete characterization of the system under study.
As representative examples, we use various molecular systems with diverse
internal structural dynamics. On the one hand, we demonstrate how the
combination of structural and dynamical descriptors facilitates decoupling
relevant dynamical fluctuations from noise, overcoming the intrinsic limits of
the individual analyses. Furthermore, machine learning approaches also allow
extracting from such combined structural/dynamical dataset useful
microscopic-level relationships, relating key local dynamical events (e.g.,
LENS fluctuations) occurring in the systems to the local structural (SOAP)
environments they originate from. Given its abstract nature, we believe that
such an approach will be useful in revealing hidden microscopic
structure-dynamics relationships fundamental to rationalize the behavior of a
variety of complex systems, not necessarily limited to the atomistic and
molecular scales
Local Causal States and Discrete Coherent Structures
Coherent structures form spontaneously in nonlinear spatiotemporal systems
and are found at all spatial scales in natural phenomena from laboratory
hydrodynamic flows and chemical reactions to ocean, atmosphere, and planetary
climate dynamics. Phenomenologically, they appear as key components that
organize the macroscopic behaviors in such systems. Despite a century of
effort, they have eluded rigorous analysis and empirical prediction, with
progress being made only recently. As a step in this, we present a formal
theory of coherent structures in fully-discrete dynamical field theories. It
builds on the notion of structure introduced by computational mechanics,
generalizing it to a local spatiotemporal setting. The analysis' main tool
employs the \localstates, which are used to uncover a system's hidden
spatiotemporal symmetries and which identify coherent structures as
spatially-localized deviations from those symmetries. The approach is
behavior-driven in the sense that it does not rely on directly analyzing
spatiotemporal equations of motion, rather it considers only the spatiotemporal
fields a system generates. As such, it offers an unsupervised approach to
discover and describe coherent structures. We illustrate the approach by
analyzing coherent structures generated by elementary cellular automata,
comparing the results with an earlier, dynamic-invariant-set approach that
decomposes fields into domains, particles, and particle interactions.Comment: 27 pages, 10 figures;
http://csc.ucdavis.edu/~cmg/compmech/pubs/dcs.ht
Discovering Functional Communities in Dynamical Networks
Many networks are important because they are substrates for dynamical
systems, and their pattern of functional connectivity can itself be dynamic --
they can functionally reorganize, even if their underlying anatomical structure
remains fixed. However, the recent rapid progress in discovering the community
structure of networks has overwhelmingly focused on that constant anatomical
connectivity. In this paper, we lay out the problem of discovering_functional
communities_, and describe an approach to doing so. This method combines recent
work on measuring information sharing across stochastic networks with an
existing and successful community-discovery algorithm for weighted networks. We
illustrate it with an application to a large biophysical model of the
transition from beta to gamma rhythms in the hippocampus.Comment: 18 pages, 4 figures, Springer "Lecture Notes in Computer Science"
style. Forthcoming in the proceedings of the workshop "Statistical Network
Analysis: Models, Issues and New Directions", at ICML 2006. Version 2: small
clarifications, typo corrections, added referenc
Data-driven discovery of coordinates and governing equations
The discovery of governing equations from scientific data has the potential
to transform data-rich fields that lack well-characterized quantitative
descriptions. Advances in sparse regression are currently enabling the
tractable identification of both the structure and parameters of a nonlinear
dynamical system from data. The resulting models have the fewest terms
necessary to describe the dynamics, balancing model complexity with descriptive
ability, and thus promoting interpretability and generalizability. This
provides an algorithmic approach to Occam's razor for model discovery. However,
this approach fundamentally relies on an effective coordinate system in which
the dynamics have a simple representation. In this work, we design a custom
autoencoder to discover a coordinate transformation into a reduced space where
the dynamics may be sparsely represented. Thus, we simultaneously learn the
governing equations and the associated coordinate system. We demonstrate this
approach on several example high-dimensional dynamical systems with
low-dimensional behavior. The resulting modeling framework combines the
strengths of deep neural networks for flexible representation and sparse
identification of nonlinear dynamics (SINDy) for parsimonious models. It is the
first method of its kind to place the discovery of coordinates and models on an
equal footing.Comment: 25 pages, 6 figures; added acknowledgment
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