Ehecatl Antonio del Rio‐Chanona

Tom Savage, Nausheen Basha, Jonathan McDonough et al.

Additive manufacturing has enabled the fabrication of advanced reactor geometries, permitting larger, more complex design spaces. Identifying promising configurations within such spaces presents a significant challenge for current approaches. Furthermore, existing parameterisations of reactor geometries are low-dimensional with expensive optimisation limiting more complex solutions. To address this challenge, we establish a machine learning-assisted approach for the design of the next-generation of chemical reactors, combining the application of high-dimensional parameterisations, computational fluid dynamics, and multi-fidelity Bayesian optimisation. We associate the development of mixing-enhancing vortical flow structures in novel coiled reactors with performance, and use our approach to identify key characteristics of optimal designs. By appealing to the principles of flow dynamics, we rationalise the selection of novel design features that lead to experimental plug flow performance improvements of 60% over conventional designs. Our results demonstrate that coupling advanced manufacturing techniques with `augmented-intelligence' approaches can lead to superior design performance and, consequently, emissions-reduction and sustainability.

Panagiotis Petsagkourakis, Ilya Orson Sandoval, Eric Bradford et al.

Bioprocesses have received a lot of attention to produce clean and sustainable alternatives to fossil-based materials. However, they are generally difficult to optimize due to their unsteady-state operation modes and stochastic behaviours. Furthermore, biological systems are highly complex, therefore plant-model mismatch is often present. To address the aforementioned challenges we propose a Reinforcement learning based optimization strategy for batch processes. In this work, we applied the Policy Gradient method from batch-to-batch to update a control policy parametrized by a recurrent neural network. We assume that a preliminary process model is available, which is exploited to obtain a preliminary optimal control policy. Subsequently, this policy is updatedbased on measurements from thetrueplant. The capabilities of our proposed approach were tested on three case studies (one of which is nonsmooth) using a more complex process model for thetruesystemembedded with adequate process disturbance. Lastly, we discussed the advantages and disadvantages of this strategy compared against current existing approaches such as nonlinear model predictive control.

Cesare Caputo, Michel-Alexandre Cardin, Pudong Ge et al.

Ongoing risks from climate change have impacted the livelihood of global nomadic communities, and are likely to lead to increased migratory movements in coming years. As a result, mobility considerations are becoming increasingly important in energy systems planning, particularly to achieve energy access in developing countries. Advanced Plug and Play control strategies have been recently developed with such a decentralized framework in mind, more easily allowing for the interconnection of nomadic communities, both to each other and to the main grid. In light of the above, the design and planning strategy of a mobile multi-energy supply system for a nomadic community is investigated in this work. Motivated by the scale and dimensionality of the associated uncertainties, impacting all major design and decision variables over the 30-year planning horizon, Deep Reinforcement Learning (DRL) is implemented for the design and planning problem tackled. DRL based solutions are benchmarked against several rigid baseline design options to compare expected performance under uncertainty. The results on a case study for ger communities in Mongolia suggest that mobile nomadic energy systems can be both technically and economically feasible, particularly when considering flexibility, although the degree of spatial dispersion among households is an important limiting factor. Key economic, sustainability and resilience indicators such as Cost, Equivalent Emissions and Total Unmet Load are measured, suggesting potential improvements compared to available baselines of up to 25%, 67% and 76%, respectively. Finally, the decomposition of values of flexibility and plug and play operation is presented using a variation of real options theory, with important implications for both nomadic communities and policymakers focused on enabling their energy access.

Marwan Mousa, Damien van de Berg, Niki Kotecha et al.

Most solutions to the inventory management problem assume a centralization of information that is incompatible with organisational constraints in real supply chain networks. The inventory management problem is a well-known planning problem in operations research, concerned with finding the optimal re-order policy for nodes in a supply chain. While many centralized solutions to the problem exist, they are not applicable to real-world supply chains made up of independent entities. The problem can however be naturally decomposed into sub-problems, each associated with an independent entity, turning it into a multi-agent system. Therefore, a decentralized data-driven solution to inventory management problems using multi-agent reinforcement learning is proposed where each entity is controlled by an agent. Three multi-agent variations of the proximal policy optimization algorithm are investigated through simulations of different supply chain networks and levels of uncertainty. The centralized training decentralized execution framework is deployed, which relies on offline centralization during simulation-based policy identification, but enables decentralization when the policies are deployed online to the real system. Results show that using multi-agent proximal policy optimization with a centralized critic leads to performance very close to that of a centralized data-driven solution and outperforms a distributed model-based solution in most cases while respecting the information constraints of the system.

Ilya Orson Sandoval, Panagiotis Petsagkourakis, Ehecatl Antonio del Rio-Chanona

Neural ordinary differential equations (Neural ODEs) define continuous time dynamical systems with neural networks. The interest in their application for modelling has sparked recently, spanning hybrid system identification problems and time series analysis. In this work we propose the use of a neural control policy capable of satisfying state and control constraints to solve nonlinear optimal control problems. The control policy optimization is posed as a Neural ODE problem to efficiently exploit the availability of a dynamical system model. We showcase the efficacy of this type of deterministic neural policies in two constrained systems: the controlled Van der Pol system and a bioreactor control problem. This approach represents a practical approximation to the intractable closed-loop solution of nonlinear control problems.

Tom Savage, Nausheen Basha, Omar Matar et al.

New manufacturing techniques such as 3D printing have recently enabled the creation of previously infeasible chemical reactor designs. Optimizing the geometry of the next generation of chemical reactors is important to understand the underlying physics and to ensure reactor feasibility in the real world. This optimization problem is computationally expensive, nonlinear, and derivative-free making it challenging to solve. In this work, we apply deep Gaussian processes (DGPs) to model multi-fidelity coiled-tube reactor simulations in a Bayesian optimization setting. By applying a multi-fidelity Bayesian optimization method, the search space of reactor geometries is explored through an amalgam of different fidelity simulations which are chosen based on prediction uncertainty and simulation cost, maximizing the use of computational budget. The use of DGPs provides an end-to-end model for five discrete mesh fidelities, enabling less computational effort to gain good solutions during optimization. The accuracy of simulations for these five fidelities is determined against experimental data obtained from a 3D printed reactor configuration, providing insights into appropriate hyper-parameters. We hope this work provides interesting insight into the practical use of DGP-based multi-fidelity Bayesian optimization for engineering discovery.

Tom Savage, Ehecatl Antonio del Rio Chanona

Bayesian optimization has been successfully applied throughout Chemical Engineering for the optimization of functions that are expensive-to-evaluate, or where gradients are not easily obtainable. However, domain experts often possess valuable physical insights that are overlooked in fully automated decision-making approaches, necessitating the inclusion of human input. In this article we re-introduce the human back into the data-driven decision making loop by outlining an approach for collaborative Bayesian optimization. Our methodology exploits the hypothesis that humans are more efficient at making discrete choices rather than continuous ones and enables experts to influence critical early decisions. We apply high-throughput (batch) Bayesian optimization alongside discrete decision theory to enable domain experts to influence the selection of experiments. At every iteration we apply a multi-objective approach that results in a set of alternate solutions that have both high utility and are reasonably distinct. The expert then selects the desired solution for evaluation from this set, allowing for the inclusion of expert knowledge and improving accountability, whilst maintaining the advantages of Bayesian optimization. We demonstrate our approach across a number of applied and numerical case studies including bioprocess optimization and reactor geometry design, demonstrating that even in the case of an uninformed practitioner our algorithm recovers the regret of standard Bayesian optimization. Through the inclusion of continuous expert opinion, our approach enables faster convergence, and improved accountability for Bayesian optimization in engineering systems.

Tom Savage, Ehecatl Antonio del Rio Chanona

Domain experts often possess valuable physical insights that are overlooked in fully automated decision-making processes such as Bayesian optimisation. In this article we apply high-throughput (batch) Bayesian optimisation alongside anthropological decision theory to enable domain experts to influence the selection of optimal experiments. Our methodology exploits the hypothesis that humans are better at making discrete choices than continuous ones and enables experts to influence critical early decisions. At each iteration we solve an augmented multi-objective optimisation problem across a number of alternate solutions, maximising both the sum of their utility function values and the determinant of their covariance matrix, equivalent to their total variability. By taking the solution at the knee point of the Pareto front, we return a set of alternate solutions at each iteration that have both high utility values and are reasonably distinct, from which the expert selects one for evaluation. We demonstrate that even in the case of an uninformed practitioner, our algorithm recovers the regret of standard Bayesian optimisation.

Niki Kotecha, Ehecatl Antonio del Rio Chanona

In supply chain management, decision-making often involves balancing multiple conflicting objectives, such as cost reduction, service level improvement, and environmental sustainability. Traditional multi-objective optimization methods, such as linear programming and evolutionary algorithms, struggle to adapt in real-time to the dynamic nature of supply chains. In this paper, we propose an approach that combines Reinforcement Learning (RL) and Multi-Objective Evolutionary Algorithms (MOEAs) to address these challenges for dynamic multi-objective optimization under uncertainty. Our method leverages MOEAs to search the parameter space of policy neural networks, generating a Pareto front of policies. This provides decision-makers with a diverse population of policies that can be dynamically switched based on the current system objectives, ensuring flexibility and adaptability in real-time decision-making. We also introduce Conditional Value-at-Risk (CVaR) to incorporate risk-sensitive decision-making, enhancing resilience in uncertain environments. We demonstrate the effectiveness of our approach through case studies, showcasing its ability to respond to supply chain dynamics and outperforming state-of-the-art methods in an inventory management case study. The proposed strategy not only improves decision-making efficiency but also offers a more robust framework for managing uncertainty and optimizing performance in supply chains.

Panagiotis Petsagkourakis, Benoit Chachuat, Ehecatl Antonio del Rio-Chanona

This paper proposes a new class of real-time optimization schemes to overcome system-model mismatch of uncertain processes. This work's novelty lies in integrating derivative-free optimization schemes and multi-fidelity Gaussian processes within a Bayesian optimization framework. The proposed scheme uses two Gaussian processes for the stochastic system, one emulates the (known) process model, and another, the true system through measurements. In this way, low fidelity samples can be obtained via a model, while high fidelity samples are obtained through measurements of the system. This framework captures the system's behavior in a non-parametric fashion while driving exploration through acquisition functions. The benefit of using a Gaussian process to represent the system is the ability to perform uncertainty quantification in real-time and allow for chance constraints to be satisfied with high confidence. This results in a practical approach that is illustrated in numerical case studies, including a semi-batch photobioreactor optimization problem.

E. Bradford, L. Imsland, M. Reble et al.

Nonlinear model predictive control (NMPC) is an efficient approach for the control of nonlinear multivariable dynamic systems with constraints, which however requires an accurate plant model. Plant models can often be determined from first principles, parts of the model are however difficult to derive using physical laws alone. In this paper a hybrid Gaussian process (GP) first principles modeling scheme is proposed to overcome this issue, which exploits GPs to model the parts of the dynamic system that are difficult to describe using first principles. GPs not only give accurate predictions, but also quantify the residual uncertainty of this model. It is vital to account for this uncertainty in the control algorithm, to prevent constraint violations and performance deterioration. Monte Carlo samples of the GPs are generated offline to tighten constraints of the NMPC to ensure joint probabilistic constraint satisfaction online. Advantages of our method include fast online evaluation times, possibility to account for online learning alleviating conservativeness, and exploiting the flexibility of GPs and the data efficiency of first principle models. The algorithm is verified on a case study involving a challenging semi-batch bioreactor.

Max Mowbray, Panagiotis Petsagkourakis, Ehecatl Antonio del Río Chanona et al.

Reinforcement Learning (RL) controllers have generated excitement within the control community. The primary advantage of RL controllers relative to existing methods is their ability to optimize uncertain systems independently of explicit assumption of process uncertainty. Recent focus on engineering applications has been directed towards the development of safe RL controllers. Previous works have proposed approaches to account for constraint satisfaction through constraint tightening from the domain of stochastic model predictive control. Here, we extend these approaches to account for plant-model mismatch. Specifically, we propose a data-driven approach that utilizes Gaussian processes for the offline simulation model and use the associated posterior uncertainty prediction to account for joint chance constraints and plant-model mismatch. The method is benchmarked against nonlinear model predictive control via case studies. The results demonstrate the ability of the methodology to account for process uncertainty, enabling satisfaction of joint chance constraints even in the presence of plant-model mismatch.

Ehecatl Antonio del Rio-Chanona, Panagiotis Petsagkourakis, Eric Bradford et al.

This paper investigates a new class of modifier-adaptation schemes to overcome plant-model mismatch in real-time optimization of uncertain processes. The main contribution lies in the integration of concepts from the areas of Bayesian optimization and derivative-free optimization. The proposed schemes embed a physical model and rely on trust-region ideas to minimize risk during the exploration, while employing Gaussian process regression to capture the plant-model mismatch in a non-parametric way and drive the exploration by means of acquisition functions. The benefits of using an acquisition function, knowing the process noise level, or specifying a nominal process model are illustrated on numerical case studies, including a semi-batch photobioreactor optimization problem.

Panagiotis Petsagkourakis, Ilya Orson Sandoval, Eric Bradford et al.

Chemical process optimization and control are affected by 1) plant-model mismatch, 2) process disturbances, and 3) constraints for safe operation. Reinforcement learning by policy optimization would be a natural way to solve this due to its ability to address stochasticity, plant-model mismatch, and directly account for the effect of future uncertainty and its feedback in a proper closed-loop manner; all without the need of an inner optimization loop. One of the main reasons why reinforcement learning has not been considered for industrial processes (or almost any engineering application) is that it lacks a framework to deal with safety critical constraints. Present algorithms for policy optimization use difficult-to-tune penalty parameters, fail to reliably satisfy state constraints or present guarantees only in expectation. We propose a chance constrained policy optimization (CCPO) algorithm which guarantees the satisfaction of joint chance constraints with a high probability - which is crucial for safety critical tasks. This is achieved by the introduction of constraint tightening (backoffs), which are computed simultaneously with the feedback policy. Backoffs are adjusted with Bayesian optimization using the empirical cumulative distribution function of the probabilistic constraints, and are therefore self-tuned. This results in a general methodology that can be imbued into present policy optimization algorithms to enable them to satisfy joint chance constraints with high probability. We present case studies that analyze the performance of the proposed approach.

Panagiotis Petsagkourakis, Ilya Orson Sandoval, Eric Bradford et al.

Dynamic real-time optimization (DRTO) is a challenging task due to the fact that optimal operating conditions must be computed in real time. The main bottleneck in the industrial application of DRTO is the presence of uncertainty. Many stochastic systems present the following obstacles: 1) plant-model mismatch, 2) process disturbances, 3) risks in violation of process constraints. To accommodate these difficulties, we present a constrained reinforcement learning (RL) based approach. RL naturally handles the process uncertainty by computing an optimal feedback policy. However, no state constraints can be introduced intuitively. To address this problem, we present a chance-constrained RL methodology. We use chance constraints to guarantee the probabilistic satisfaction of process constraints, which is accomplished by introducing backoffs, such that the optimal policy and backoffs are computed simultaneously. Backoffs are adjusted using the empirical cumulative distribution function to guarantee the satisfaction of a joint chance constraint. The advantage and performance of this strategy are illustrated through a stochastic dynamic bioprocess optimization problem, to produce sustainable high-value bioproducts.

E. Bradford, L. Imsland, D. Zhang et al.

Nonlinear model predictive control (NMPC) is one of the few control methods that can handle multivariable nonlinear controlsystems with constraints. Gaussian processes (GPs) present a powerful tool to identify the required plant model and quantifythe residual uncertainty of the plant-model mismatch. It is crucial to consider this uncertainty, since it may lead to worsecontrol performance and constraint violations. In this paper we propose a new method to design a GP-based NMPC algorithmfor finite horizon control problems. The method generates Monte Carlo samples of the GP offline for constraint tighteningusing back-offs. The tightened constraints then guarantee the satisfaction of chance constraints online. Advantages of our proposed approach over existing methods include fast online evaluation, consideration of closed-loop behaviour, and thepossibility to alleviate conservativeness by considering both online learning and state dependency of the uncertainty. The algorithm is verified on a challenging semi-batch bioprocess case study.