970 research outputs found
Eigendecompositions of Transfer Operators in Reproducing Kernel Hilbert Spaces
Transfer operators such as the Perron--Frobenius or Koopman operator play an
important role in the global analysis of complex dynamical systems. The
eigenfunctions of these operators can be used to detect metastable sets, to
project the dynamics onto the dominant slow processes, or to separate
superimposed signals. We extend transfer operator theory to reproducing kernel
Hilbert spaces and show that these operators are related to Hilbert space
representations of conditional distributions, known as conditional mean
embeddings in the machine learning community. Moreover, numerical methods to
compute empirical estimates of these embeddings are akin to data-driven methods
for the approximation of transfer operators such as extended dynamic mode
decomposition and its variants. One main benefit of the presented kernel-based
approaches is that these methods can be applied to any domain where a
similarity measure given by a kernel is available. We illustrate the results
with the aid of guiding examples and highlight potential applications in
molecular dynamics as well as video and text data analysis
A New Distribution-Free Concept for Representing, Comparing, and Propagating Uncertainty in Dynamical Systems with Kernel Probabilistic Programming
This work presents the concept of kernel mean embedding and kernel
probabilistic programming in the context of stochastic systems. We propose
formulations to represent, compare, and propagate uncertainties for fairly
general stochastic dynamics in a distribution-free manner. The new tools enjoy
sound theory rooted in functional analysis and wide applicability as
demonstrated in distinct numerical examples. The implication of this new
concept is a new mode of thinking about the statistical nature of uncertainty
in dynamical systems
Predicting pharmaceutical particle size distributions using kernel mean embedding
In the pharmaceutical industry, the transition to continuous manufacturing of solid dosage forms is adopted by more and more companies. For these continuous processes, high-quality process models are needed. In pharmaceutical wet granulation, a unit operation in the ConsiGmaTM-25 continuous powder-to-tablet system (GEA Pharma systems, Collette, Wommelgem, Belgium), the product under study presents itself as a collection of particles that differ in shape and size. The measurement of this collection results in a particle size distribution. However, the theoretical basis to describe the physical phenomena leading to changes in this particle size distribution is lacking. It is essential to understand how the particle size distribution changes as a function of the unit operation's process settings, as it has a profound effect on the behavior of the fluid bed dryer. Therefore, we suggest a data-driven modeling framework that links the machine settings of the wet granulation unit operation and the output distribution of granules. We do this without making any assumptions on the nature of the distributions under study. A simulation of the granule size distribution could act as a soft sensor when in-line measurements are challenging to perform. The method of this work is a two-step procedure: first, the measured distributions are transformed into a high-dimensional feature space, where the relation between the machine settings and the distributions can be learnt. Second, the inverse transformation is performed, allowing an interpretation of the results in the original measurement space. Further, a comparison is made with previous work, which employs a more mechanistic framework for describing the granules. A reliable prediction of the granule size is vital in the assurance of quality in the production line, and is needed in the assessment of upstream (feeding) and downstream (drying, milling, and tableting) issues. Now that a validated data-driven framework for predicting pharmaceutical particle size distributions is available, it can be applied in settings such as model-based experimental design and, due to its fast computation, there is potential in real-time model predictive control
Singular Value Decomposition of Operators on Reproducing Kernel Hilbert Spaces
Reproducing kernel Hilbert spaces (RKHSs) play an important role in many
statistics and machine learning applications ranging from support vector
machines to Gaussian processes and kernel embeddings of distributions.
Operators acting on such spaces are, for instance, required to embed
conditional probability distributions in order to implement the kernel Bayes
rule and build sequential data models. It was recently shown that transfer
operators such as the Perron-Frobenius or Koopman operator can also be
approximated in a similar fashion using covariance and cross-covariance
operators and that eigenfunctions of these operators can be obtained by solving
associated matrix eigenvalue problems. The goal of this paper is to provide a
solid functional analytic foundation for the eigenvalue decomposition of RKHS
operators and to extend the approach to the singular value decomposition. The
results are illustrated with simple guiding examples
Kernel methods for detecting coherent structures in dynamical data
We illustrate relationships between classical kernel-based dimensionality
reduction techniques and eigendecompositions of empirical estimates of
reproducing kernel Hilbert space (RKHS) operators associated with dynamical
systems. In particular, we show that kernel canonical correlation analysis
(CCA) can be interpreted in terms of kernel transfer operators and that it can
be obtained by optimizing the variational approach for Markov processes (VAMP)
score. As a result, we show that coherent sets of particle trajectories can be
computed by kernel CCA. We demonstrate the efficiency of this approach with
several examples, namely the well-known Bickley jet, ocean drifter data, and a
molecular dynamics problem with a time-dependent potential. Finally, we propose
a straightforward generalization of dynamic mode decomposition (DMD) called
coherent mode decomposition (CMD). Our results provide a generic machine
learning approach to the computation of coherent sets with an objective score
that can be used for cross-validation and the comparison of different methods
- …