Mohammad Tabish

Mohammad Tabish, Stefan Klus

RaNNDy is a randomized neural network architecture for the data-driven approximation of transfer operators associated with complex dynamical systems. The weights and biases of the hidden layers of the network are randomly initialized and kept fixed, only the output layer is trained. This has several advantages over fully optimized neural networks, notably a closed-form solution for the output layer and significantly lower training costs. Despite these advantages, RaNNDy is restricted to the initial selection of weights and biases that parametrize the basis functions required for the operator approximation. Since the basis functions are determined by the activation function, choosing an appropriate activation function for the hidden layers is crucial. In this work, we propose an algorithm that optimizes the activation function itself, while keeping the weights and biases in the randomized neural network fixed, providing a more suitable dictionary. We illustrate the efficacy of the approach using various benchmark problems, including stochastic differential equations and random walks on graphons.

Mohammad Tabish, Neil K. Chada, Stefan Klus

The Koopman operator plays a crucial role in analyzing the global behavior of dynamical systems. Existing data-driven methods for approximating the Koopman operator or discovering the governing equations of the underlying system typically require a fixed set of basis functions, also called dictionary. The optimal choice of basis functions is highly problem-dependent and often requires domain knowledge. We present a novel gradient descent-based optimization framework for learning suitable and interpretable basis functions from data and show how it can be used in combination with EDMD, SINDy, and PDE-FIND. We illustrate the efficacy of the proposed approach with the aid of various benchmark problems such as the Ornstein-Uhlenbeck process, Chua's circuit, a nonlinear heat equation, as well as protein-folding data.

Mohammad Tabish, Benedict Leimkuhler, Stefan Klus

We propose a randomized neural network approach called RaNNDy for learning transfer operators and their spectral decompositions from data. The weights of the hidden layers of the neural network are randomly selected and only the output layer is trained. The main advantage is that without a noticeable reduction in accuracy, this approach significantly reduces the training time and resources while avoiding common problems associated with deep learning such as sensitivity to hyperparameters and slow convergence. Additionally, the proposed framework allows us to compute a closed-form solution for the output layer which directly represents the eigenfunctions of the operator. Moreover, it is possible to estimate uncertainties associated with the computed spectral properties via ensemble learning. We present results for different dynamical operators, including Koopman and Perron-Frobenius operators, which have important applications in analyzing the behavior of complex dynamical systems, and the Schrödinger operator. The numerical examples, which highlight the strengths but also weaknesses of the proposed framework, include several stochastic dynamical systems, protein folding processes, and the quantum harmonic oscillator.