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Turbulence parametrizations will remain a necessary building block in kilometer-scale Earth system models. In convective boundary layers, where the mean vertical gradients of conserved properties such as potential temperature and moisture are approximately zero, the standard ansatz which relates turbulent fluxes to mean vertical gradients via an eddy diffusivity has to be extended by mass flux parametrizations for the typically asymmetric up- and downdrafts in the atmospheric boundary layer. In this work, we present a parametrization for a dry convective boundary layer based on a generative adversarial network. The model incorporates the physics of self-similar layer growth following from the classical mixed layer theory by Deardorff. This enhances the training data base of the generative machine learning algorithm and thus significantly improves the predicted statistics of the synthetically generated turbulence fields at different heights inside the boundary layer. The algorithm training is based on fully three-dimensional direct numerical simulation data. Differently to stochastic parametrizations, our model is able to predict the highly non-Gaussian transient statistics of buoyancy fluctuations, vertical velocity, and buoyancy flux at different heights thus also capturing the fastest thermals penetrating into the stabilized top region. The results of our generative algorithm agree with standard two-equation or multi-plume stochastic mass-flux schemes. The present parametrization provides additionally the granule-type horizontal organization of the turbulent convection which cannot be obtained in any of the other model closures. Our work paves the way to efficient data-driven convective parametrizations in other natural flows, such as moist convection, upper ocean mixing, or convection in stellar interiors.

Two hybrid quantum-classical reservoir computing models are presented to reproduce low-order statistical properties of a two-dimensional turbulent Rayleigh-B\'enard convection flow at a Rayleigh number Ra=1e+5 and a Prandtl number Pr=10. These properties comprise the mean vertical profiles of the root mean square velocity and temperature and the turbulent convective heat flux. Both quantum algorithms differ by the arrangement of the circuit layers of the quantum reservoir, in particular the entanglement layers. The second of the two quantum circuit architectures, denoted as H2, enables a complete execution of the reservoir update inside the quantum circuit without the usage of external memory. Their performance is compared with that of a classical reservoir computing model. Therefore, all three models have to learn the nonlinear and chaotic dynamics of the turbulent flow at hand in a lower-dimensional latent data space which is spanned by the time-dependent expansion coefficients of the 16 most energetic Proper Orthogonal Decomposition (POD) modes. These training data are generated by a POD snapshot analysis from direct numerical simulations of the original turbulent flow. All reservoir computing models are operated in the reconstruction mode. We analyse different measures of the reconstruction error in dependence on the hyperparameters which are specific for the quantum cases or shared with the classical counterpart, such as the reservoir size and the leaking rate. We show that both quantum algorithms are able to reconstruct the essential statistical properties of the turbulent convection flow successfully with similar performance compared to the classical reservoir network. Most importantly, the quantum reservoirs are by a factor of 4 to 8 smaller in comparison to the classical case., Comment: 15 pages, 9 figures

Commercialization of printed photovoltaics requires knowledge of the optimal composition and microstructure of the single layers, and the ability to control these properties over large areas under industrial conditions. While microstructure optimization can be readily achieved by lab scale methods, the transfer from laboratory scale to a pilot production line ('lab to fab') is a slow and cumbersome process. Here, we show how we can optimize the performance of organic solar cells and at the same time assess process performance in a 2D combinatorial approach directly on an industrially relevant slot die coating line. This is enabled by a multi-nozzle slot die coating head allowing parameter variations along and across the web. This modification allows us to generate and analyze 3750 devices in a single coating run, varying the active layer donor:acceptor ratio and the thickness of the electron transport layer (ETL). We use Gaussian Process Regression (GPR) to exploit the whole dataset for precise determination of the optimal parameter combination. Performance-relevant features of the active layer morphology are inferred from UV-Vis absorption spectra. By mapping morphology in this way, small undesired gradients of process conditions (extrusion rates, annealing temperatures) are detected and their effect on device performance is quantified. The correlation between process parameters, morphology and performance obtained by GPR provides hints to the underlying physics, which are finally quantified by automated high-throughput drift-diffusion simulations. This leads to the conclusion that voltage losses which are observed for very thin ETL coatings are due to incomplete coverage of the electrode by the ETL, which cause enhanced surface recombination., Comment: 13 pages, 5 figures

Training sophisticated machine learning (ML) models requires large datasets that are difficult or expensive to collect for many applications. If prior knowledge about system dynamics is available, mechanistic representations can be used to supplement real-world data. We present SimbaML (Simulation-Based ML), an open-source tool that unifies realistic synthetic dataset generation from ordinary differential equation-based models and the direct analysis and inclusion in ML pipelines. SimbaML conveniently enables investigating transfer learning from synthetic to real-world data, data augmentation, identifying needs for data collection, and benchmarking physics-informed ML approaches. SimbaML is available from https://pypi.org/project/simba-ml/., Comment: 6 pages, 1 figure

We simulate the nonlinear chaotic dynamics of Lorenz-type models for a classical two-dimensional thermal convection flow with 3 and 8 degrees of freedom by a hybrid quantum--classical reservoir computing model. The high-dimensional quantum reservoir dynamics are established by universal quantum gates that rotate and entangle the individual qubits of the tensor product quantum state. A comparison of the quantum reservoir computing model with its classical counterpart shows that the same prediction and reconstruction capabilities of classical reservoirs with thousands of perceptrons can be obtained by a few strongly entangled qubits. We demonstrate that the mean squared error between model output and ground truth in the test phase of the quantum reservoir computing algorithm increases when the reservoir is decomposed into separable subsets of qubits. Furthermore, the quantum reservoir computing model is implemented on a real noisy IBM quantum computer for up to 7 qubits. Our work thus opens the door to model the dynamics of classical complex systems in a high-dimensional phase space effectively with an algorithm that requires a small number of qubits., Comment: 15 pages, 7 figures

In the last year many public health decisions were based on real-time monitoring the spread of the ongoing COVID-19 pandemic. For this one often considers the reproduction number which measures the amount of secondary cases produced by a single infectious individual. While estimates of this quantity are readily available on the national level, subnational estimates, e.g. on the county level, pose more difficulties since only few incidences occur there. However, as countermeasures to the pandemic are usually enforced on the subnational level, such estimates are of great interest to assess the efficacy of the measures taken, and to guide future policy. We present a novel extension of the well established estimator of the country level reproduction number to the county level by applying techniques from small-area estimation. This new estimator yields sensible estimates of reproduction numbers both on the country and county level. It can handle low and highly variable case counts on the county level, and may be used to distinguish local outbreaks from more widespread ones. We demonstrate the capabilities of our novel estimator by a simulation study and by applying the estimator to German case data., Comment: 8 pages, 2 figures

We explore the generalization properties of an echo state network applied as a reduced dynamical model to predict flux-driven two-dimensional turbulent convection. To this end, we consider a convection domain at fixed height with a variable ratio of buoyancy fluxes at the top and bottom boundaries, which break the top-down symmetry in comparison to the standard Rayleigh-B\'enard case thus leading to highly asymmetric mean and fluctuation profiles across the layer. Our direct numerical simulation model describes a convective boundary layer in a simple way. The data are used to train and test a recurrent neural network in the form of an echo state network. The input to the echo state networks is obtained in two different ways, either by a proper orthogonal decomposition or by a convolutional autoencoder. In both cases, the echo state network reproduces the turbulence dynamics and the statistical properties of the buoyancy flux, and is able to model unseen data records with different flux ratios.

Recurrent neural networks are machine learning algorithms which are suited well to predict time series. Echo state networks are one specific implementation of such neural networks that can describe the evolution of dynamical systems by supervised machine learning without solving the underlying nonlinear mathematical equations. In this work, we apply an echo state network to approximate the evolution of two-dimensional moist Rayleigh-B\'enard convection and the resulting low-order turbulence statistics. We conduct long-term direct numerical simulations in order to obtain training and test data for the algorithm. Both sets are pre-processed by a Proper Orthogonal Decomposition (POD) using the snapshot method to reduce the amount of data. The training data comprise long time series of the first 150 most energetic POD coefficients. The reservoir is subsequently fed by the data and results in predictions of future flow states. The predictions are thoroughly validated by the data of the original simulation. Our results show good agreement of the low-order statistics. This incorporates also derived statistical moments such as the cloud cover close to the top of the convection layer and the flux of liquid water across the domain. We conclude that our model is capable of learning complex dynamics which is introduced here by the tight interaction of turbulence with the nonlinear thermodynamics of phase changes between vapor and liquid water. Our work opens new ways for the dynamic parametrization of subgrid-scale transport in larger-scale circulation models.

Most countries have started vaccinating people against COVID-19. However, due to limited production capacities and logistical challenges it will take months/years until herd immunity is achieved. Therefore, vaccination and social distancing have to be coordinated. In this paper, we provide some insight on this topic using optimization-based control on an age-differentiated compartmental model. For real-life decision making, we investigate the impact of the planning horizon on the optimal vaccination/social distancing strategy. We find that in order to reduce social distancing in the long run, without overburdening the healthcare system, it is essential to vaccinate the people with the highest contact rates first. That is also the case if the objective is to minimize fatalities provided that the social distancing measures are sufficiently strict. However, for short-term planning it is optimal to focus on the high-risk group., Comment: 25 pages, 16 figures

In this paper, we provide insights on how much testing and social distancing is required to control COVID-19. To this end, we develop a compartmental model that accounts for key aspects of the disease: 1) incubation time, 2) age-dependent symptom severity, and 3) testing and hospitalization delays; the model's parameters are chosen based on medical evidence, and, for concreteness, adapted to the German situation. Then, optimal mass-testing and age-dependent social-distancing policies are determined by solving optimal control problems both in open loop and within a model predictive control framework. We aim to minimize testing and/or social distancing until herd immunity sets in under a constraint on the number of available intensive care units. We find that an early and short lockdown is inevitable but can be slowly relaxed over the following months., Comment: 25 pages, 14 figures

To control the current outbreak of the Coronavirus Disease 2019, constant monitoring of the epidemic is required since, as of today, no vaccines or antiviral drugs against it are known. We provide daily updated estimates of the reproduction number over time at https://stochastik-tu-ilmenau.github.io/COVID-19/. In this document, we describe the estimator we are using which was developed in (Fraser 2007), derive its asymptotic properties, and we give details on its implementation. Furthermore, we validate the estimator on simulated data, demonstrate that estimates on real data lead to plausible results, and perform a sensitivity analysis. Finally, we discuss why the estimates obtained need to be interpreted with care.

We introduce Geomstats, an open-source Python toolbox for computations and statistics on nonlinear manifolds, such as hyperbolic spaces, spaces of symmetric positive definite matrices, Lie groups of transformations, and many more. We provide object-oriented and extensively unit-tested implementations. Among others, manifolds come equipped with families of Riemannian metrics, with associated exponential and logarithmic maps, geodesics and parallel transport. Statistics and learning algorithms provide methods for estimation, clustering and dimension reduction on manifolds. All associated operations are vectorized for batch computation and provide support for different execution backends, namely NumPy, PyTorch and TensorFlow, enabling GPU acceleration. This paper presents the package, compares it with related libraries and provides relevant code examples. We show that Geomstats provides reliable building blocks to foster research in differential geometry and statistics, and to democratize the use of Riemannian geometry in machine learning applications. The source code is freely available under the MIT license at \url{geomstats.ai}.

Coronary heart disease is a common cause of death despite being preventable. To treat the underlying plaque deposits in the arterial walls, intravascular optical coherence tomography can be used by experts to detect and characterize the lesions. In clinical routine, hundreds of images are acquired for each patient which requires automatic plaque detection for fast and accurate decision support. So far, automatic approaches rely on classic machine learning methods and deep learning solutions have rarely been studied. Given the success of deep learning methods with other imaging modalities, a thorough understanding of deep learning-based plaque detection for future clinical decision support systems is required. We address this issue with a new dataset consisting of in-vivo patient images labeled by three trained experts. Using this dataset, we employ state-of-the-art deep learning models that directly learn plaque classification from the images. For improved performance, we study different transfer learning approaches. Furthermore, we investigate the use of cartesian and polar image representations and employ data augmentation techniques tailored to each representation. We fuse both representations in a multi-path architecture for more effective feature exploitation. Last, we address the challenge of plaque differentiation in addition to detection. Overall, we find that our combined model performs best with an accuracy of 91.7%, a sensitivity of 90.9% and a specificity of 92.4%. Our results indicate that building a deep learning-based clinical decision support system for plaque detection is feasible., Comment: Accepted for Publication in IEEE Transactions on Medical Imaging

Deep learning methods have shown impressive results for a variety of medical problems over the last few years. However, datasets tend to be small due to time-consuming annotation. As datasets with different patients are often very heterogeneous generalization to new patients can be difficult. This is complicated further if large differences in image acquisition can occur, which is common during intravascular optical coherence tomography for coronary plaque imaging. We address this problem with an adversarial training strategy where we force a part of a deep neural network to learn features that are independent of patient- or acquisitionspecific characteristics. We compare our regularization method to typical data augmentation strategies and show that our approach improves performance for a small medical dataset., Comment: Presented at MIDL 2018 Conference https://openreview.net/forum?id=SJWY1Ujsz

Advanced atherosclerosis in the coronary arteries is one of the leading causes of deaths worldwide while being preventable and treatable. In order to image atherosclerotic lesions (plaque), intravascular optical coherence tomography (IVOCT) can be used. The technique provides high-resolution images of arterial walls which allows for early plaque detection by experts. Due to the vast amount of IVOCT images acquired in clinical routines, automatic plaque detection has been addressed. For example, attenuation profiles in single A-Scans of IVOCT images are examined to detect plaque. We address automatic plaque classification from entire IVOCT images, the cross-sectional view of the artery, using deep feature learning. In this way, we take context between A-Scans into account and we directly learn relevant features from the image source without the need for handcrafting features., Comment: Submitted to CARS 2018, accepted for publication

We present a Keldysh-based derivation of a formula, previously obtained by Oguri using the Matsubara formalisum, for the linear conductance through a central, interacting region coupled to non-interacting fermionic leads. Our starting point is the well-known Meir-Wingreen formula for the current, whose derivative w.r.t.\ to the source-drain voltage yields the conductance. We perform this derivative analytically, by exploiting an exact flow equation from the functional renormalization group, which expresses the flow w.r.t.\ voltage of the self-energy in terms of the two-particle vertex. This yields a Keldysh-based formulation of Oguri's formula for the linear conductance, which facilitates applying it in the context of approximation schemes formulated in the Keldysh formalism. (Generalizing our approach to the non-linear conductance is straightforward, but not pursued here.) -- We illustrate our linear conductance formula within the context of a model that has previously been shown to capture the essential physics of a quantum point contact in the regime of the 0.7 anomaly. The model involves a tight-binding chain with a one-dimensional potential barrier and onsite interactions, which we treat using second order perturbation theory. We show that numerical costs can be reduced significantly by using a non-uniform lattice spacing, chosen such that the occurence of artificial bound states close to the upper band edge is avoided.

Quantum point contacts (QPCs) and quantum dots (QDs), two elementary building blocks of semiconducting nanodevices, both exhibit famously anomalous conductance features: the 0.7-anomaly in the former case, the Kondo effect in the latter. For both the 0.7-anomaly and the Kondo effect, the conductance shows a remarkably similar low-energy dependence on temperature $T$, source-drain voltage $V_{\rm sd}$ and magnetic field $B$. In a recent publication [F. Bauer et al., Nature, 501, 73 (2013)], we argued that the reason for these similarities is that both a QPC and a KQD feature spin fluctuations that are induced by the sample geometry, confined in a small spatial regime, and enhanced by interactions. Here we further explore this notion experimentally and theoretically by studying the geometric crossover between a QD and a QPC, focussing on the $B$-field dependence of the conductance. We introduce a one-dimensional model that reproduces the essential features of the experiments, including a smooth transition between a Kondo QD and a QPC with 0.7-anomaly. We find that in both cases the anomalously strong negative magnetoconductance goes hand in hand with strongly enhanced local spin fluctuations. Our experimental observations include, in addition to the Kondo effect in a QD and the 0.7-anomaly in a QPC, Fano interference effects in a regime of coexistence between QD and QPC physics, and Fabry-Perot-type resonances on the conductance plateaus of a clean QPC. We argue that Fabry-Perot-type resonances occur generically if the electrostatic potential of the QPC generates a flatter-than-parabolic barrier top.

We study how the conductance of a quantum point contact is affected by spin-orbit interactions, for systems at zero temperature both with and without electron-electron interactions. In the presence of spin-orbit coupling, tuning the strength and direction of an external magnetic field can change the dispersion relation and hence the local density of states in the point contact region. This modifies the effect of electron-electron interactions, implying striking changes in the shape of the 0.7-anomaly and introducing additional distinctive features in the first conductance step.

A Quantum Point Contact (QPC) causes a one-dimensional constriction on the spatial potential landscape of a two-dimensional electron system. By tuning the voltage applied on a QPC at low temperatures the resulting regular step-like electron conductance quantization can show an additional kink near pinch-off around 0.7(2$e^2$/h), called 0.7-anomaly. In a recent publication, we presented a combination of theoretical calculations and transport measurements that lead to a detailed understanding of the microscopic origin of the 0.7-anomaly. Functional Renormalization Group-based calculations were performed exhibiting the 0.7-anomaly even when no symmetry-breaking external magnetic fields are involved. According to the calculations the electron spin susceptibility is enhanced within a QPC that is tuned in the region of the 0.7-anomaly. Moderate externally applied magnetic fields impose a corresponding enhancement in the spin magnetization. In principle, it should be possible to map out this spin distribution optically by means of the Faraday rotation technique. Here we report the initial steps of an experimental project aimed at realizing such measurements. Simulations were performed on a particularly pre-designed semiconductor heterostructure. Based on the simulation results a sample was built and its basic transport and optical properties were investigated. Finally, we introduce a sample gate design, suitable for combined transport and optical studies.

The functional renormalization group (fRG) approach has the property that, in general, the flow equation for the two-particle vertex generates $\mathcal{O}(N^4)$ independent variables, where $N$ is the number of interacting states (e.g. sites of a real-space discretization). In order to include the flow equation for the two-particle vertex one needs to make further approximations if $N$ becomes too large. We present such an approximation scheme, called the coupled-ladder approximation, for the special case of onsite interaction. Like the generic third-order-truncated fRG, the coupled-ladder approximation is exact to second order and is closely related to a simultaneous treatment of the random phase approximation in all channels, i.e. summing up parquet-type diagrams. The scheme is applied to a one-dimensional model describing a quantum point contact., Comment: 13 pages, 3 figures