Sergio Lucia

Felix Fiedler, Sergio Lucia

Uncertainty quantification is an important task in machine learning - a task in which standardneural networks (NNs) have traditionally not excelled. This can be a limitation for safety-critical applications, where uncertainty-aware methods like Gaussian processes or Bayesian linear regression are often preferred. Bayesian neural networks are an approach to address this limitation. They assume probability distributions for all parameters and yield distributed predictions. However, training and inference are typically intractable and approximations must be employed. A promising approximation is NNs with Bayesian last layer (BLL). They assume distributed weights only in the linear output layer and yield a normally distributed prediction. To approximate the intractable Bayesian neural network, point estimates of the distributed weights in all but the last layer should be obtained by maximizing the marginal likelihood. This has previously been challenging, as the marginal likelihood is expensive to evaluate in this setting. We present a reformulation of the log-marginal likelihood of a NN with BLL which allows for efficient training using backpropagation. Furthermore, we address the challenge of uncertainty quantification for extrapolation points. We provide a metric to quantify the degree of extrapolation and derive a method to improve the uncertainty quantification for these points. Our methods are derived for the multivariate case and demonstrated in a simulation study. In comparison to Bayesian linear regression with fixed features, and a Bayesian neural network trained with variational inference, our proposed method achieves the highest log-predictive density on test data.

Lukas Lüken, Sergio Lucia

The real-time solution of parametric optimization problems is critical for applications that demand high accuracy under tight real-time constraints, such as model predictive control. To this end, this work presents a learning-based iterative solver for constrained optimization, comprising a neural network predictor that generates initial primal-dual solution estimates, followed by a learned iterative solver that refines these estimates to reach high accuracy. We introduce a novel loss function based on Karush-Kuhn-Tucker (KKT) optimality conditions, enabling fully self-supervised training without pre-sampled optimizer solutions. Theoretical guarantees ensure that the training loss function attains minima exclusively at KKT points. A convexification procedure enables application to nonconvex problems while preserving these guarantees. Experiments on two nonconvex case studies demonstrate speedups of up to one order of magnitude compared to state-of-the-art solvers such as IPOPT, while achieving orders of magnitude higher accuracy than competing learning-based approaches.

Arash Bahari Kordabad, Dean Brandner, Sebastien Gros et al.

In this paper, we propose a second-order deterministic actor-critic framework in reinforcement learning that extends the classical deterministic policy gradient method to exploit curvature information of the performance function. Building on the concept of compatible function approximation for the critic, we introduce a quadratic critic that simultaneously preserves the true policy gradient and an approximation of the performance Hessian. A least-squares temporal difference learning scheme is then developed to estimate the quadratic critic parameters efficiently. This construction enables a quasi-Newton actor update using information learned by the critic, yielding faster convergence compared to first-order methods. The proposed approach is general and applicable to any differentiable policy class. Numerical examples demonstrate that the method achieves improved convergence and performance over standard deterministic actor-critic baselines.

Dean Brandner, Sergio Lucia

Optimal operation of chemical processes is vital for energy, resource, and cost savings in chemical engineering. The problem of optimal operation can be tackled with reinforcement learning, but traditional reinforcement learning methods face challenges due to hard constraints related to quality and safety that must be strictly satisfied, and the large amount of required training data. Chemical processes often cannot provide sufficient experimental data, and while detailed dynamic models can be an alternative, their complexity makes it computationally intractable to generate the needed data. Optimal control methods, such as model predictive control, also struggle with the complexity of the underlying dynamic models. Consequently, many chemical processes rely on manually defined operation recipes combined with simple linear controllers, leading to suboptimal performance and limited flexibility. In this work, we propose a novel approach that leverages expert knowledge embedded in operation recipes. By using reinforcement learning to optimize the parameters of these recipes and their underlying linear controllers, we achieve an optimized operation recipe. This method requires significantly less data, handles constraints more effectively, and is more interpretable than traditional reinforcement learning methods due to the structured nature of the recipes. We demonstrate the potential of our approach through simulation results of an industrial batch polymerization reactor, showing that it can approach the performance of optimal controllers while addressing the limitations of existing methods.

Dean Brandner, Sebastien Gros, Sergio Lucia

Model predictive control (MPC) is widely used in process control due to its interpretability and ability to handle constraints. As a parametric policy in reinforcement learning (RL), MPC offers strong initial performance and low data requirements compared to black-box policies like neural networks. However, most RL methods rely on first-order updates, which scale well to large parameter spaces but converge at most linearly, making them inefficient when each policy update requires solving an optimal control problem, as is the case with MPC. While MPC policies are typically sparsely parameterized and thus amenable to second-order approaches, existing second-order methods demand second-order policy derivatives, which can be computationally and memory-wise intractable. This work introduces a Gauss-Newton approximation of the deterministic policy Hessian that eliminates the need for second-order policy derivatives, enabling superlinear convergence with minimal computational overhead. To further improve robustness, we propose a momentum-based Hessian averaging scheme for stable training under noisy estimates. We demonstrate the effectiveness of the approach on a nonlinear continuously stirred tank reactor (CSTR), showing faster convergence and improved data efficiency over state-of-the-art first-order methods.