TY - CHAP A1 - Hartmann, Carsten A1 - Richter, Lorenz ED - Klimczak, Peter ED - Petersen, Christer T1 - Transgressing the Boundaries: Towards a Rigorous Understanding of Deep Learning and Its (Non )Robustness T2 - AI - Limits and Prospects of Artificial Intelligence N2 - The recent advances in machine learning in various fields of applications can be largely attributed to the rise of deep learning (DL) methods and architectures. Despite being a key technology behind autonomous cars, image processing, speech recognition, etc., a notorious problem remains the lack of theoretical understanding of DL and related interpretability and (adversarial) robustness issues. Understanding the specifics of DL, as compared to, say, other forms of nonlinear regression methods or statistical learning, is interesting from a mathematical perspective, but at the same time it is of crucial importance in practice: treating neural networks as mere black boxes might be sufficient in certain cases, but many applications require waterproof performance guarantees and a deeper understanding of what could go wrong and why it could go wrong. It is probably fair to say that, despite being mathematically well founded as a method to approximate complicated functions, DL is mostly still more like modern alchemy that is firmly in the hands of engineers and computer scientists. Nevertheless, it is evident that certain specifics of DL that could explain its success in applications demands systematic mathematical approaches. In this work, we review robustness issues of DL and particularly bridge concerns and attempts from approximation theory to statistical learning theory. Further, we review Bayesian Deep Learning as a means for uncertainty quantification and rigorous explainability. Y1 - 2023 U6 - https://doi.org/10.1515/9783839457320 VL - 4 SP - 43 EP - 82 PB - transcript Verlag ER - TY - JOUR A1 - Schütte, Christof A1 - Klus, Stefan A1 - Hartmann, Carsten T1 - Overcoming the Timescale Barrier in Molecular Dynamics: Transfer Operators, Variational Principles, and Machine Learning JF - Acta Numerica N2 - One of the main challenges in molecular dynamics is overcoming the ‘timescale barrier’: in many realistic molecular systems, biologically important rare transitions occur on timescales that are not accessible to direct numerical simulation, even on the largest or specifically dedicated supercomputers. This article discusses how to circumvent the timescale barrier by a collection of transfer operator-based techniques that have emerged from dynamical systems theory, numerical mathematics and machine learning over the last two decades. We will focus on how transfer operators can be used to approximate the dynamical behaviour on long timescales, review the introduction of this approach into molecular dynamics, and outline the respective theory, as well as the algorithmic development, from the early numerics-based methods, via variational reformulations, to modern data-based techniques utilizing and improving concepts from machine learning. Furthermore, its relation to rare event simulation techniques will be explained, revealing a broad equivalence of variational principles for long-time quantities in molecular dynamics. The article will mainly take a mathematical perspective and will leave the application to real-world molecular systems to the more than 1000 research articles already written on this subject. Y1 - 2023 U6 - https://doi.org/10.1017/S0962492923000016 VL - 32 SP - 517 EP - 673 ER -