no code implementations • 19 May 2023 • Stefan Klus, Maia Trower
Graphs and networks play an important role in modeling and analyzing complex interconnected systems such as transportation networks, integrated circuits, power grids, citation graphs, and biological and artificial neural networks.
no code implementations • 6 Apr 2022 • Stefan Klus, Natasa Djurdjevac Conrad
While spectral clustering algorithms for undirected graphs are well established and have been successfully applied to unsupervised machine learning problems ranging from image segmentation and genome sequencing to signal processing and social network analysis, clustering directed graphs remains notoriously difficult.
no code implementations • 26 Feb 2022 • Hongyu Zhu, Stefan Klus, Tuhin Sahai
Our proposed method uses the existing wave equation clustering algorithm that is based on propagating waves through the graph.
1 code implementation • 28 Oct 2021 • Moritz Hoffmann, Martin Scherer, Tim Hempel, Andreas Mardt, Brian de Silva, Brooke E. Husic, Stefan Klus, Hao Wu, Nathan Kutz, Steven L. Brunton, Frank Noé
Generation and analysis of time-series data is relevant to many quantitative fields ranging from economics to fluid mechanics.
no code implementations • 31 Mar 2021 • Stefan Klus, Patrick Gelß, Feliks Nüske, Frank Noé
We derive symmetric and antisymmetric kernels by symmetrizing and antisymmetrizing conventional kernels and analyze their properties.
1 code implementation • 14 Dec 2020 • Jan-Hendrik Niemann, Stefan Klus, Christof Schütte
The dynamical behavior of social systems can be described by agent-based models.
1 code implementation • 25 Nov 2020 • Patrick Gelß, Stefan Klus, Ingmar Schuster, Christof Schütte
We propose a method for the approximation of high- or even infinite-dimensional feature vectors, which play an important role in supervised learning.
1 code implementation • 12 Aug 2020 • Kateryna Melnyk, Stefan Klus, Grégoire Montavon, Tim Conrad
We demonstrate that our method can capture temporary changes in the time-evolving graph on both created synthetic data and real-world data.
1 code implementation • 27 May 2020 • Stefan Klus, Feliks Nüske, Boumediene Hamzi
Furthermore, we exploit that, under certain conditions, the Schr\"odinger operator can be transformed into a Kolmogorov backward operator corresponding to a drift-diffusion process and vice versa.
no code implementations • 2 Apr 2020 • Mattes Mollenhauer, Stefan Klus, Christof Schütte, Péter Koltai
We consider autocovariance operators of a stationary stochastic process on a Polish space that is embedded into a reproducing kernel Hilbert space.
1 code implementation • 4 Oct 2019 • Stefan Klus, Patrick Gelß
The interest in machine learning with tensor networks has been growing rapidly in recent years.
no code implementations • 23 Sep 2019 • Stefan Klus, Feliks Nüske, Sebastian Peitz, Jan-Hendrik Niemann, Cecilia Clementi, Christof Schütte
We derive a data-driven method for the approximation of the Koopman generator called gEDMD, which can be regarded as a straightforward extension of EDMD (extended dynamic mode decomposition).
1 code implementation • 12 Aug 2019 • Feliks Nüske, Patrick Gelß, Stefan Klus, Cecilia Clementi
Recent years have seen rapid advances in the data-driven analysis of dynamical systems based on Koopman operator theory and related approaches.
no code implementations • 27 May 2019 • Ingmar Schuster, Mattes Mollenhauer, Stefan Klus, Krikamol Muandet
The proposed model is based on a novel approach to the reconstruction of probability densities from their kernel mean embeddings by drawing connections to estimation of Radon-Nikodym derivatives in the reproducing kernel Hilbert space (RKHS).
1 code implementation • 18 Apr 2019 • Andreas Bittracher, Stefan Klus, Boumediene Hamzi, Péter Koltai, Christof Schütte
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.
no code implementations • 16 Apr 2019 • Stefan Klus, Brooke E. Husic, Mattes Mollenhauer, Frank Noé
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.
1 code implementation • 13 Feb 2019 • Wei zhang, Stefan Klus, Tim Conrad, Christof Schütte
We develop a data-driven method to learn chemical reaction networks from trajectory data.
Optimization and Control 92C42, 62M86
no code implementations • 28 Sep 2018 • Stefan Klus, Andreas Bittracher, Ingmar Schuster, Christof Schütte
We present a novel machine learning approach to understanding conformation dynamics of biomolecules.
no code implementations • 24 Jul 2018 • Mattes Mollenhauer, Ingmar Schuster, Stefan Klus, Christof Schütte
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.
no code implementations • 16 May 2018 • Stefan Klus, Sebastian Peitz, Ingmar Schuster
Kernel transfer operators, which can be regarded as approximations of transfer operators such as the Perron-Frobenius or Koopman operator in reproducing kernel Hilbert spaces, are defined in terms of covariance and cross-covariance operators and have been shown to be closely related to the conditional mean embedding framework developed by the machine learning community.
1 code implementation • 5 Dec 2017 • Stefan Klus, Ingmar Schuster, Krikamol Muandet
Transfer operators such as the Perron--Frobenius or Koopman operator play an important role in the global analysis of complex dynamical systems.
no code implementations • 20 Oct 2016 • Hao Wu, Feliks Nüske, Fabian Paul, Stefan Klus, Peter Koltai, Frank Noé
Recently, a powerful generalization of MSMs has been introduced, the variational approach (VA) of molecular kinetics and its special case the time-lagged independent component analysis (TICA), which allow us to approximate slow collective variables and molecular kinetics by linear combinations of smooth basis functions or order parameters.