Eike Cramer

Eike Cramer, Dirk Witthaut, Alexander Mitsos et al.

Electricity is traded on various markets with different time horizons and regulations. Short-term intraday trading becomes increasingly important due to the higher penetration of renewables. In Germany, the intraday electricity price typically fluctuates around the day-ahead price of the European Power EXchange (EPEX) spot markets in a distinct hourly pattern. This work proposes a probabilistic modeling approach that models the intraday price difference to the day-ahead contracts. The model captures the emerging hourly pattern by considering the four 15 min intervals in each day-ahead price interval as a four-dimensional joint probability distribution. The resulting nontrivial, multivariate price difference distribution is learned using a normalizing flow, i.e., a deep generative model that combines conditional multivariate density estimation and probabilistic regression. Furthermore, this work discusses the influence of different external impact factors based on literature insights and impact analysis using explainable artificial intelligence (XAI). The normalizing flow is compared to an informed selection of historical data and probabilistic forecasts using a Gaussian copula and a Gaussian regression model. Among the different models, the normalizing flow identifies the trends with the highest accuracy and has the narrowest prediction intervals. Both the XAI analysis and the empirical experiments highlight that the immediate history of the price difference realization and the increments of the day-ahead price have the most substantial impact on the price difference.

Marah Almanasreh, Alexander Mitsos, Eike Cramer

Accurate prediction of polymerization dynamics is essential for process design, control, and optimization. Yet, purely mechanistic models require labor-intensive parameterization of partially characterized kinetics, while purely data-driven models demand large, diverse datasets that are costly to obtain, particularly in early-design stages. We propose a hybrid Neural Ordinary Differential Equation (NODE) framework for data-efficient modeling of free-radical polymerization. Using batch polymerization of methyl methacrylate (MMA) as a case study, the mechanistic mass balances are retained explicitly, and only the partially-characterized effective radical concentration governing monomer consumption is learned from data through a neural network surrogate, while established reactions such as initiator decomposition, propagation, and termination remain physically modeled. The hybrid NODE is evaluated against a discrete-time feedforward neural network and a purely data-driven NODE under sparse data conditions, with models trained on as few as ten measurements under both regular and irregular sampling. The hybrid NODE consistently achieves lower prediction errors and more physically consistent extrapolations than both purely data-driven baselines. In a generalization scenario with noisy data and unseen operating conditions, the hybrid NODE achieves an RMSE of 0.013, compared to 0.31 for the data-driven NODE and 0.68 for the discrete-time model, demonstrating that learning only a closure term rather than the full dynamics is sufficient for reliable prediction under limited data availability.

Eike Cramer, Leonard Paeleke, Alexander Mitsos et al.

We present a specialized scenario generation method that utilizes forecast information to generate scenarios for day-ahead scheduling problems. In particular, we use normalizing flows to generate wind power scenarios by sampling from a conditional distribution that uses wind speed forecasts to tailor the scenarios to a specific day. We apply the generated scenarios in a stochastic day-ahead bidding problem of a wind electricity producer and analyze whether the scenarios yield profitable decisions. Compared to Gaussian copulas and Wasserstein-generative adversarial networks, the normalizing flow successfully narrows the range of scenarios around the daily trends while maintaining a diverse variety of possible realizations. In the stochastic day-ahead bidding problem, the conditional scenarios from all methods lead to significantly more stable profitable results compared to an unconditional selection of historical scenarios. The normalizing flow consistently obtains the highest profits, even for small sets scenarios.

Eike Cramer, Felix Rauh, Alexander Mitsos et al.

To model manifold data using normalizing flows, we employ isometric autoencoders to design embeddings with explicit inverses that do not distort the probability distribution. Using isometries separates manifold learning and density estimation and enables training of both parts to high accuracy. Thus, model selection and tuning are simplified compared to existing injective normalizing flows. Applied to data sets on (approximately) flat manifolds, the combined approach generates high-quality data.

Hannes Hilger, Dirk Witthaut, Manuel Dahmen et al.

Trading on the day-ahead electricity markets requires accurate information about the realization of electricity prices and the uncertainty attached to the predictions. Deriving accurate forecasting models presents a difficult task due to the day-ahead price's non-stationarity resulting from changing market conditions, e.g., due to changes resulting from the energy crisis in 2021. We present a probabilistic forecasting approach for day-ahead electricity prices using the fully data-driven deep generative model called normalizing flow. Our modeling approach generates full-day scenarios of day-ahead electricity prices based on conditional features such as residual load forecasts. Furthermore, we propose extended feature sets of prior realizations and a periodic retraining scheme that allows the normalizing flow to adapt to the changing conditions of modern electricity markets. Our results highlight that the normalizing flow generates high-quality scenarios that reproduce the true price distribution and yield accurate forecasts. Additionally, our analysis highlights how our improvements towards adaptations in changing regimes allow the normalizing flow to adapt to changing market conditions and enable continued sampling of high-quality day-ahead price scenarios.

Moritz Wedemeyer, Eike Cramer, Alexander Mitsos et al.

With the increasing flexibilization of processes, determining robust scheduling decisions has become an important goal. Traditionally, the flexibility index has been used to identify safe operating schedules by approximating the admissible uncertainty region using simple admissible uncertainty sets, such as hypercubes. Presently, available contextual information, such as forecasts, has not been considered to define the admissible uncertainty set when determining the flexibility index. We propose the conditional flexibility index (CFI), which extends the traditional flexibility index in two ways: by learning the parametrized admissible uncertainty set from historical data and by using contextual information to make the admissible uncertainty set conditional. This is achieved using a normalizing flow that learns a bijective mapping from a Gaussian base distribution to the data distribution. The admissible latent uncertainty set is constructed as a hypersphere in the latent space and mapped to the data space. By incorporating contextual information, the CFI provides a more informative estimate of flexibility by defining admissible uncertainty sets in regions that are more likely to be relevant under given conditions. Using an illustrative example, we show that no general statement can be made about data-driven admissible uncertainty sets outperforming simple sets, or conditional sets outperforming unconditional ones. However, both data-driven and conditional admissible uncertainty sets ensure that only regions of the uncertain parameter space containing realizations are considered. We apply the CFI to a security-constrained unit commitment example and demonstrate that the CFI can improve scheduling quality by incorporating temporal information.

Eike Cramer

Real-world (bio)chemical processes often exhibit stochastic dynamics with non-trivial correlations and state-dependent fluctuations. Model predictive control (MPC) often must consider these fluctuations to achieve reliable performance. However, most process models simply add stationary noise terms to a deterministic prediction. This work proposes using conditional normalizing flows as discrete-time models to learn stochastic dynamics. Normalizing flows learn the probability density function (PDF) of the states explicitly, given prior states and control inputs. In addition to standard least squares (LSQ) objectives, this work derives a marginal log-likelihood (MLL) objective based on the explicit PDF and Markov chain simulations. In a reactor study, the normalizing flow MPC reduces the setpoint error in open and closed-loop cases to half that of a nominal controller. Furthermore, the chance constraints lead to fewer constraint violations than the nominal controller. The MLL objective yields slightly more stable results than the LSQ, particularly for small scenario sets.

Eike Cramer, Luis Kutschat, Oliver Stollenwerk et al.

Bayesian optimization (BO) has gained attention as an efficient algorithm for black-box optimization of expensive-to-evaluate systems, where the BO algorithm iteratively queries the system and suggests new trials based on a probabilistic model fitted to previous samples. Still, the standard BO loop may require a prohibitively large number of experiments to converge to the optimum, especially for high-dimensional and nonlinear systems. We present a hybrid model-based BO formulation that combines the iterative Bayesian learning of BO with partially known mechanistic physical models. Instead of learning a direct mapping from inputs to the objective, we write all known equations for a physics-based model and infer expressions for variables missing equations using a probabilistic model, in our case, a Gaussian process (GP). The final formulation then includes the GP as a constraint in the hybrid model, thereby allowing other physics-based nonlinear and implicit model constraints. This hybrid model formulation yields a constrained, nonlinear stochastic program, which we discretize using the sample-average approximation. In an in-silico optimization of a single-stage distillation, the hybrid BO model based on mass conservation laws yields significantly better designs than a standard BO loop. Furthermore, the hybrid model converges in as few as one iteration, depending on the initial samples, whereas, the standard BO does not converge within 25 for any of the seeds. Overall, the proposed hybrid BO scheme presents a promising optimization method for partially known systems, leveraging the strengths of both mechanistic modeling and data-driven optimization.

Tai Xuan Tan, Alexander Mitsos, Eike Cramer

Batch processes are inherently transient and typically nonlinear, motivating nonlinear model predictive control (NMPC). However, adopting NMPC is hindered by the cost and unavailability of dynamic models. Thus, we propose to use Gaussian Processes (GP) in a model-learning NMPC scheme (GP-MLMPC) for batch processes. We initialize the GP-MLMPC using data from a single initial trajectory, e.g., from a PI controller. We iteratively apply the NMPC embedded with GPs to run batches and update the GP with new observations from each iteration, thereby achieving batch-wise improvements. Using uncertainty quantification from the GPs, we formulate chance constraints to enforce safe operation to the required confidence levels. We demonstrate our approach in \textit{silico} on a semi-batch polymerization reactor for tracking and economic objectives over durations of two hours, and the reactor temperature is constrained in a range of $\pm2^\circ C$ around its setpoint. After only four batch iterations, tracking error from the GP-MLMPC scheme converged to a reduction of $83\%$, compared to the initial trajectory. Furthermore, under an economic objective, the GP-MLMPC resulted in a 17-fold increase in final product mass by iteration 8, compared to the initial trajectory. In both cases, the resulting GP-MLMPC performance is on par with the full-model NMPC, which shows that the optimal controller can be learned by the approach. By collecting samples around the optimal trajectory, the GP-MLMPC remains sample-efficient across iterations and achieves quick convergence. Thus, the proposed GP-MLMPC scheme presents a promising data-efficient approach for the control of nonlinear batch processes without mechanistic knowledge.

Eike Cramer, Leonardo Rydin Gorjão, Alexander Mitsos et al.

The design and operation of modern energy systems are heavily influenced by time-dependent and uncertain parameters, e.g., renewable electricity generation, load-demand, and electricity prices. These are typically represented by a set of discrete realizations known as scenarios. A popular scenario generation approach uses deep generative models (DGM) that allow scenario generation without prior assumptions about the data distribution. However, the validation of generated scenarios is difficult, and a comprehensive discussion about appropriate validation methods is currently lacking. To start this discussion, we provide a critical assessment of the currently used validation methods in the energy scenario generation literature. In particular, we assess validation methods based on probability density, auto-correlation, and power spectral density. Furthermore, we propose using the multifractal detrended fluctuation analysis (MFDFA) as an additional validation method for non-trivial features like peaks, bursts, and plateaus. As representative examples, we train generative adversarial networks (GANs), Wasserstein GANs (WGANs), and variational autoencoders (VAEs) on two renewable power generation time series (photovoltaic and wind from Germany in 2013 to 2015) and an intra-day electricity price time series form the European Energy Exchange in 2017 to 2019. We apply the four validation methods to both the historical and the generated data and discuss the interpretation of validation results as well as common mistakes, pitfalls, and limitations of the validation methods. Our assessment shows that no single method sufficiently characterizes a scenario but ideally validation should include multiple methods and be interpreted carefully in the context of scenarios over short time periods.

Eike Cramer, Alexander Mitsos, Raul Tempone et al.

Neural networks-based learning of the distribution of non-dispatchable renewable electricity generation from sources such as photovoltaics (PV) and wind as well as load demands has recently gained attention. Normalizing flow density models are particularly well suited for this task due to the training through direct log-likelihood maximization. However, research from the field of image generation has shown that standard normalizing flows can only learn smeared-out versions of manifold distributions. Previous works on normalizing flow-based scenario generation do not address this issue, and the smeared-out distributions result in the sampling of noisy time series. In this paper, we exploit the isometry of the principal component analysis (PCA), which sets up the normalizing flow in a lower-dimensional space while maintaining the direct and computationally efficient likelihood maximization. We train the resulting principal component flow (PCF) on data of PV and wind power generation as well as load demand in Germany in the years 2013 to 2015. The results of this investigation show that the PCF preserves critical features of the original distributions, such as the probability density and frequency behavior of the time series. The application of the PCF is, however, not limited to renewable power generation but rather extends to any data set, time series, or otherwise, which can be efficiently reduced using PCA.