Pseudo generators of spatial transfer operators

Metastable behavior in dynamical systems may be a significant challenge for a simulation based analysis. In recent years, transfer operator based approaches to problems exhibiting metastability have matured. In order to make these approaches computationally feasible for larger systems, various reduction techniques have been proposed: For example, Sch\"utte introduced a spatial transfer operator which acts on densities on configuration space, while Weber proposed to avoid trajectory simulation (like Froyland et al.) by considering a discrete generator. In this manuscript, we show that even though the family of spatial transfer operators is not a semigroup, it possesses a well defined generating structure. What is more, the pseudo generators up to order 4 in the Taylor expansion of this family have particularly simple, explicit expressions involving no momentum averaging. This makes collocation methods particularly easy to implement and computationally efficient, which in turn may open the door for further efficiency improvements in, e.g., the computational treatment of conformation dynamics. We experimentally verify the predicted properties of these pseudo generators by means of two academic examples

Transition manifolds of complex metastable systems: Theory and data-driven computation of effective dynamics

We consider complex dynamical systems showing metastable behavior but no local separation of fast and slow time scales. The article raises the question of whether such systems exhibit a low-dimensional manifold supporting its effective dynamics. For answering this question, we aim at finding nonlinear coordinates, called reaction coordinates, such that the projection of the dynamics onto these coordinates preserves the dominant time scales of the dynamics. We show that, based on a specific reducibility property, the existence of good low-dimensional reaction coordinates preserving the dominant time scales is guaranteed. Based on this theoretical framework, we develop and test a novel numerical approach for computing good reaction coordinates. The proposed algorithmic approach is fully local and thus not prone to the curse of dimension with respect to the state space of the dynamics. Hence, it is a promising method for data-based model reduction of complex dynamical systems such as molecular dynamics

Collective variables between large-scale states in turbulent convection

The dynamics in a confined turbulent convection flow is dominated by multiple long-lived macroscopic circulation states that are visited subsequently by the system in a Markov-type hopping process. In the present work, we analyze the short transition paths between these subsequent macroscopic system states by a data-driven learning algorithm that extracts the low-dimensional transition manifold and the related new coordinates, which we term collective variables, in the state space of the complex turbulent flow. We therefore transfer and extend concepts for conformation transitions in stochastic microscopic systems, such as in the dynamics of macromolecules, to a deterministic macroscopic flow. Our analysis is based on long-term direct numerical simulation trajectories of turbulent convection in a closed cubic cell at a Prandtl number Pr=0.7 and Rayleigh numbers Ra=106 and 107 for a time lag of 105 convective free-fall time units. The simulations resolve vortices and plumes of all physically relevant scales, resulting in a state space spanned by more than 3.5 million degrees of freedom. The transition dynamics between the large-scale circulation states can be captured by the transition manifold analysis with only two collective variables, which implies a reduction of the data dimension by a factor of more than a million. Our method demonstrates that cessations and subsequent reversals of the large-scale flow are unlikely in the present setup, and thus it paves the way for the development of efficient reduced-order models of the macroscopic complex nonlinear dynamical system

Collective variables between large-scale states in turbulent convection

The dynamics in a confined turbulent convection flow is dominated by multiple long-lived macroscopic circulation states, which are visited subsequently by the system in a Markov-type hopping process. In the present work, we analyze the short transition paths between these subsequent macroscopic system states by a data-driven learning algorithm that extracts the low-dimensional transition manifold and the related new coordinates, which we term collective variables, in the state space of the complex turbulent flow. We therefore transfer and extend concepts for conformation transitions in stochastic microscopic systems, such as in the dynamics of macromolecules, to a deterministic macroscopic flow. Our analysis is based on long-term direct numerical simulation trajectories of turbulent convection in a closed cubic cell at a Prandtl number $Pr = 0.7$ and Rayleigh numbers $Ra = 10^6$ and $10^7$ for a time lag of $10^5$ convective free-fall time units. The simulations resolve vortices and plumes of all physically relevant scales resulting in a state space spanned by more than 3.5 million degrees of freedom. The transition dynamics between the large-scale circulation states can be captured by the transition manifold analysis with only two collective variables which implies a reduction of the data dimension by a factor of more than a million. Our method demonstrates that cessations and subsequent reversals of the large-scale flow are unlikely in the present setup and thus paves the way to the development of efficient reduced-order models of the macroscopic complex nonlinear dynamical system.Comment: 24 pages, 12 Figures, 1 tabl

A probabilistic algorithm for aggregating vastly undersampled large Markov chains

Model reduction of large Markov chains is an essential step in a wide array of techniques for understanding complex systems and for efficiently learning structures from high-dimensional data. We present a novel aggregation algorithm for compressing such chains that exploits a specific lowrank structure in the transition matrix which, e.g., is present in metastable systems, among others. It enables the recovery of the aggregates from a vastly undersampled transition matrix which in practical applications may gain a speedup of several orders of magnitude over methods that require the full transition matrix. Moreover, we show that the new technique is robust under perturbation of the transition matrix. The practical applicability of the new method is demonstrated by identifying a reduced model for the large-scale traffic flow patterns from real-world taxi trip data

Optimal Reaction Coordinates: Variational Characterization and Sparse Computation

Reaction Coordinates (RCs) are indicators of hidden, low-dimensional mechanisms that govern the long-term behavior of high-dimensional stochastic processes. We present a novel and general variational characterization of optimal RCs and provide conditions for their existence. Optimal RCs are minimizers of a certain loss function and reduced models based on them guarantee very good approximation of the long-term dynamics of the original highdimensional process. We show that, for slow-fast systems, metastable systems, and other systems with known good RCs, the novel theory reproduces previous insight. Remarkably, the numerical e�ort required to evaluate the loss function scales only with the complexity of the underlying, low-dimensional mechanism, and not with that of the full system. The theory provided lays the foundation for an e�cient and data-sparse computation of RCs via modern machine learning techniques

Dimensionality Reduction of Complex Metastable Systems via Kernel Embeddings of Transition Manifolds

Abstract We present a novel kernel-based machine learning algorithm for identifying the low-dimensional geometry of the effective dynamics of high-dimensional multiscale stochastic systems. Recently, the authors developed a mathematical framework for the computation of optimal reaction coordinates of such systems that is based on learning a parameterization of a low-dimensional transition manifold in a certain function space. In this article, we enhance this approach by embedding and learning this transition manifold in a reproducing kernel Hilbert space, exploiting the favorable properties of kernel embeddings. Under mild assumptions on the kernel, the manifold structure is shown to be preserved under the embedding, and distortion bounds can be derived. This leads to a more robust and more efficient algorithm compared to the previous parameterization approaches

Die generierende Struktur räumlicher Konformationsdynamik

This thesis develops a new approximation method for the transfer operator of a momentum-averaged Langevin equation. This transfer operator can be used to detect metastable sets and thus occurs in classical molecular conformation dynamics. It is shown to possess a generator-like analytic structure despite not forming a time-semigroup. This is exploited to discretize the operator without the computationally expensive time-integration and momentum-averaging steps of established methods. The performance of the new method is evaluated both analytically and by numerical examples.Diese Arbeit entwickelt ein neues Approximationsverfahren für den Transferoperator einer impulsgemittelten Langevin-Gleichung. Dieser Transferoperator kann zum Auffinden metastabilier Mengen verwendet werden, weshalb er in der klassischen molekularen Konformationsdynamik vorkommt. Ihm wird eine generator-artige analytische Struktur nachgewiesen, obwohl er keine Zeit-Halbgruppe bildet. Dies wird benutzt um den Operator ohne die rechnerisch aufwendigen Zeitintegrations- und Impulsmittelungsschritte etablierter Methoden zu diskretisieren. Die Leistung der neuen Methode wird analytisch und anhand von numerischen Beispielen bewertet

A weak characterization of slow variables in stochastic dynamical systems

We present a novel characterization of slow variables for continuous Markov processes that provably preserve the slow timescales. These slow variables are known as reaction coordinates in molecular dynamical applications, where they play a key role in system analysis and coarse graining. The defining characteristics of these slow variables is that they parametrize a so-called transition manifold, a low-dimensional manifold in a certain density function space that emerges with progressive equilibration of the system's fast variables. The existence of said manifold was previously predicted for certain classes of metastable and slow-fast systems. However, in the original work, the existence of the manifold hinges on the pointwise convergence of the system's transition density functions towards it. We show in this work that a convergence in average with respect to the system's stationary measure is sufficient to yield reaction coordinates with the same key qualities. This allows one to accurately predict the timescale preservation in systems where the old theory is not applicable or would give overly pessimistic results. Moreover, the new characterization is still constructive, in that it allows for the algorithmic identification of a good slow variable. The improved characterization, the error prediction and the variable construction are demonstrated by a small metastable system