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Carsten Hartmann

Publications and source records attributed to Carsten Hartmann.

At least 37 records · Page 2Linked to original sources

Risk-neutral limit of adaptive importance sampling of random stopping times

We discuss importance sampling of exit problems that involve unbounded stopping times; examples are mean first passage times, transition rates or committor probabilities in molecular dynamics. The naive application of variance minimization techniques can lead to pathologies here, including proposal measures that are not absolutely continuous to the reference measure or importance sampling estimators that formally have zero variance, but that produce infinitely long trajectories. We illustrate these issues with simple examples and discuss a possible solution that is based on a risk-sensitive optimal control framework of importance sampling.

math.PR↗

Scaling law for the size dependence of a finite-range quantum gas

In a recent work [Reible et al., Phys. Rev. Res. 5, 023156, 2023], it has been shown that the mean particle-particle interaction across an ideal surface that divides a system into two parts, can be employed to estimate the size dependence for the thermodynamic accuracy of the system. In this work we propose its application to systems with finite range interactions that models a dense quantum gases and derive an approximate size-dependence scaling law. In addition, we show that the application of the criterion is equivalent to the determination of a free energy response to a perturbation. The latter result confirms the complementarity of the criterion to other estimates of finite-size effects based on direct simulations and empirical structure or energy convergence criteria.

cond-mat.stat-mech↗

Transgressing the boundaries: towards a rigorous understanding of deep learning and its (non-)robustness

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.

cs.LG↗

Long Short-Term Memory Neural Network for Temperature Prediction in Laser Powder Bed Additive Manufacturing

In context of laser powder bed fusion (L-PBF), it is known that the properties of the final fabricated product highly depend on the temperature distribution and its gradient over the manufacturing plate. In this paper, we propose a novel means to predict the temperature gradient distributions during the printing process by making use of neural networks. This is realized by employing heat maps produced by an optimized printing protocol simulation and used for training a specifically tailored recurrent neural network in terms of a long short-term memory architecture. The aim of this is to avoid extreme and inhomogeneous temperature distribution that may occur across the plate in the course of the printing process. In order to train the neural network, we adopt a well-engineered simulation and unsupervised learning framework. To maintain a minimized average thermal gradient across the plate, a cost function is introduced as the core criteria, which is inspired and optimized by considering the well-known traveling salesman problem (TSP). As time evolves the unsupervised printing process governed by TSP produces a history of temperature heat maps that maintain minimized average thermal gradient. All in one, we propose an intelligent printing tool that provides control over the substantial printing process components for L-PBF, i.e.\ optimal nozzle trajectory deployment as well as online temperature prediction for controlling printing quality.

cs.AI↗

Two-sided Bogoliubov inequality to estimate finite size effects in quantum molecular simulations

We generalise the two-sided Bogoliubov inequality for classical particles from [L. Delle Site et al., J.Stat.Mech.Th.Exp. 083201 (2017)] to systems of quantum particles. As in the classical set-up, the inequality leads to upper and lower bounds for the free energy difference associated with the partitioning of a large system into smaller, independent subsystems. From a thermodynamic modelling point of view, the free energy difference determines the finite size correction needed to consistently treat a small system as a representation of a large system. Applications of the bounds to quantify finite size effects are ubiquitous in physics, chemistry, material science, or biology, to name just a few; in particular it is relevant for molecular dynamics simulations in which a small portion of a system is usually taken as representative of the idealized large system.

math-ph↗

Error bounds for model reduction of feedback-controlled linear stochastic dynamics on Hilbert spaces

We analyze structure-preserving model order reduction methods for Ornstein-Uhlenbeck processes and linear S(P)DEs with multiplicative noise based on balanced truncation. For the first time, we include in this study the analysis of non-zero initial conditions. We moreover allow for feedback-controlled dynamics for solving stochastic optimal control problems with reduced-order models and prove novel error bounds for a class of linear quadratic regulator problems. We provide numerical evidence for the bounds and discuss the application of our approach to enhanced sampling methods from non-equilibrium statistical mechanics.

math.OC↗

$α$-Hypergeometric Uncertain Volatility Models and their Connection to 2BSDEs

In this article we propose a $α$-hypergeometric model with uncertain volatility (UV) where we derive a worst-case scenario for option pricing. The approach is based on the connexion between a certain class of nonlinear partial differential equations of HJB-type (G-HJB equations), that govern the nonlinear expectation of the UV model and that provide an alternative to the difficult model calibration problem of UV models, and second-order backward stochastic differential equations (2BSDEs). Using asymptotic analysis for the G-HJB equation and the equivalent 2BSDE representation, we derive a limit model that provides an accurate description of the worst-case price scenario in cases when the bounds of the UV model are slowly varying. The analytical results are tested by numerical simulations using a deep learning based approximation of the underlying 2BSDE.

q-fin.PR↗

Reachability Analysis of Randomly Perturbed Hamiltonian Systems

In this paper, we revisit energy-based concepts of controllability and reformulate them for control-affine nonlinear systems perturbed by white noise. Specifically, we discuss the relation between controllability of deterministic systems and the corresponding stochastic control systems in the limit of small noise and in the case in which the target state is a measurable subset of the state space. We derive computable expression for hitting probabilities and mean first hitting times in terms of empirical Gramians, when the dynamics is given by a Hamiltonian system perturbed by dissipation and noise, and provide an easily computable expression for the corresponding controllability function as a function of a subset of the state variables.

math.OC↗

Choice of Damping Coefficient in Langevin Dynamics

This article considers the application of Langevin dynamics to sampling and investigates how to choose the damping parameter in Langevin dynamics for the purpose of maximizing thoroughness of sampling. Also, it considers the computation of measures of sampling thoroughness.

stat.CO↗

Stochastic gradient descent and fast relaxation to thermodynamic equilibrium: a stochastic control approach

We study the convergence to equilibrium of an underdamped Langevin equation that is controlled by a linear feedback force. Specifically, we are interested in sampling the possibly multimodal invariant probability distribution of a Langevin system at small noise (or low temperature), for which the dynamics can easily get trapped inside metastable subsets of the phase space. We follow [Chen et al., J. Math. Phys. 56, 113302, 2015] and consider a Langevin equation that is simulated at a high temperature, with the control playing the role of a friction that balances the additional noise so as to restore the original invariant measure at a lower temperature. We discuss different limits as the temperature ratio goes to infinity and prove convergence to a limit dynamics. It turns out that, depending on whether the lower ("target") or the higher ("simulation") temperature is fixed, the controlled dynamics converges either to the overdamped Langevin equation or to a deterministic gradient flow. This implies that (a) the ergodic limit and the large temperature separation limit do not commute in general, and that (b) it is not possible to accelerate the speed of convergence to the ergodic limit by making the temperature separation larger and larger. We discuss the implications of these observation from the perspective of stochastic optimisation algorithms and enhanced sampling schemes in molecular dynamics.

math.OC↗

Nonasymptotic bounds for suboptimal importance sampling

Importance sampling is a popular variance reduction method for Monte Carlo estimation, where a notorious question is how to design good proposal distributions. While in most cases optimal (zero-variance) estimators are theoretically possible, in practice only suboptimal proposal distributions are available and it can often be observed numerically that those can reduce statistical performance significantly, leading to large relative errors and therefore counteracting the original intention. In this article, we provide nonasymptotic lower and upper bounds on the relative error in importance sampling that depend on the deviation of the actual proposal from optimality, and we thus identify potential robustness issues that importance sampling may have, especially in high dimensions. We focus on path sampling problems for diffusion processes, for which generating good proposals comes with additional technical challenges, and we provide numerous numerical examples that support our findings.

math.ST↗

Model reduction and uncertainty quantification of multiscale diffusions with parameter uncertainties using nonlinear expectations

In this paper we study model reduction of linear and bilinear quadratic stochastic control problems with parameter uncertainties. Specifically, we consider slow-fast systems with unknown diffusion coefficient and study the convergence of the slow process in the limit of infinite scale separation. The aim of our work is two-fold: Firstly, we want to propose a general framework for averaging and homogenisation of multiscale systems with parametric uncertainties in the drift or in the diffusion coefficient. Secondly, we want to use this framework to quantify the uncertainty in the reduced system by deriving a limit equation that represents a worst-case scenario for any given (possibly path-dependent) quantity of interest. We do so by reformulating the slow-fast system as an optimal control problem in which the unknown parameter plays the role of a control variable that can take values in a closed bounded set. For systems with unknown diffusion coefficient, the underlying stochastic control problem admits an interpretation in terms of a stochastic differential equation driven by a G-Brownian motion. We prove convergence of the slow process with respect to the nonlinear expectation on the probability space induced by the G-Brownian motion. The idea here is to formulate the nonlinear dynamic programming equation of the underlying control problem as a forward-backward stochastic differential equation in the G-Brownian motion framework (in brief: G-FBSDE), for which convergence can be proved by standard means. We illustrate the theoretical findings with two simple numerical examples, exploiting the connection between fully nonlinear dynamic programming equations and second-order BSDE (2BSDE): a linear quadratic Gaussian regulator problem and a bilinear multiplicative triad that is a standard benchmark system in turbulence and climate modelling.

math.OC↗

Photochromism and influence of point defect charge states on optical absorption in aluminum nitride (AlN)

In this work, we study the absorption properties of AlN in the range of 1.5 - 5.5 eV, as well as the meta-stable change in absorption induced by ultraviolet (UV) irradiation (photochromism), and the restoration of the initial state under the action of irradiation of 2 - 4 eV or elevated temperatures. UV irradiation results in a decrease of the absorption coefficient from 110 cm$^{-1}$ to 55 cm$^{-1}$ at 4.7 eV while in the visible range the absorption coefficient increases from values below 5 cm$^{-1}$ to ~35 cm$^{-1}$. Measurements with two linear polarizations, parallel and perpendicular to the optical axis, provide determination of several different absorption bands at 2.6, 2.8, 3.4, 4.0, 4.5, and 4.8 eV. The bands at 2.6 eV and 3.4 eV identify the defect levels near to the valence band, while the band peaking at 2.8 eV is related to the conduction band. The photochromism allows controlling the absorption of light in two related spectral ranges because the decrease of UV absorption and increase of the visible absorption are related to switching the charge state of the same defects.

cond-mat.mtrl-sci↗

Coarse-graining of non-reversible stochastic differential equations: quantitative results and connections to averaging

This work is concerned with model reduction of stochastic differential equations and builds on the idea of replacing drift and noise coefficients of preselected relevant, e.g. slow variables by their conditional expectations. We extend recent results by Legoll & Lelièvre [Nonlinearity 23, 2131, 2010] and Duong et al. [Nonlinearity 31, 4517, 2018] on effective reversible dynamics by conditional expectations to the setting of general non-reversible processes with non-constant diffusion coefficient. We prove relative entropy and Wasserstein error estimates for the difference between the time marginals of the effective and original dynamics as well as an entropy error bound for the corresponding path space measures. A comparison with the averaging principle for systems with time-scale separation reveals that, unlike in the reversible setting, the effective dynamics for a non-reversible system need not agree with the averaged equations. We present a thorough comparison for the Ornstein-Uhlenbeck process and make a conjecture about necessary and sufficient conditions for when averaged and effective dynamics agree for nonlinear non-reversible processes. The theoretical results are illustrated with suitable numerical examples.

math.AP↗

Variational approach to rare event simulation using least-squares regression

We propose an adaptive importance sampling scheme for the simulation of rare events when the underlying dynamics is given by a diffusion. The scheme is based on a Gibbs variational principle that is used to determine the optimal (i.e. zero-variance) change of measure and exploits the fact that the latter can be rephrased as a stochastic optimal control problem. The control problem can be solved by a stochastic approximation algorithm, using the Feynman-Kac representation of the associated dynamic programming equations, and we discuss numerical aspects for high-dimensional problems along with simple toy examples.

math.PR↗

Jarzynski's equality, fluctuation theorems, and variance reduction: Mathematical analysis and numerical algorithms

In this paper, we study Jarzynski's equality and fluctuation theorems for diffusion processes. While some of the results considered in the current work are known in the (mainly physics) literature, we review and generalize these nonequilibrium theorems using mathematical arguments, therefore enabling further investigations in the mathematical community. On the numerical side, variance reduction approaches such as importance sampling method are studied in order to compute free energy differences based on Jarzynski's equality.

math-ph↗

Adaptive importance sampling with forward-backward stochastic differential equations

We describe an adaptive importance sampling algorithm for rare events that is based on a dual stochastic control formulation of a path sampling problem. Specifically, we focus on path functionals that have the form of cumulate generating functions, which appear relevant in the context of, e.g.~molecular dynamics, and we discuss the construction of an optimal (i.e. minimum variance) change of measure by solving a stochastic control problem. We show that the associated semi-linear dynamic programming equations admit an equivalent formulation as a system of uncoupled forward-backward stochastic differential equations that can be solved efficiently by a least squares Monte Carlo algorithm. We illustrate the approach with a suitable numerical example and discuss the extension of the algorithm to high-dimensional systems.

math.DS↗

Infinite-dimensional bilinear and stochastic balanced truncation with error bounds

Along the ideas of Curtain and Glover, we extend the balanced truncation method for infinite-dimensional linear systems to bilinear and stochastic systems. Specifically , we apply Hilbert space techniques used in many-body quantum mechanics to establish error bounds for the truncated system and prove convergence results. The functional analytic setting allows us to obtain mixed Hardy space error bounds for both finite-and infinite-dimensional systems, and it is then applied to the model reduction of stochastic evolution equations driven by Wiener noise.

math.OC↗