arXiv subjects

Ehecatl Antonio del Rio Chanona

Publications and source records attributed to Ehecatl Antonio del Rio Chanona.

13 recordsLinked to original sources

arXiv2026

Addressing Terminal Constraints in Data-Driven Demand Response Scheduling

Electrified chemical processes are incentivized by exposure to time-varying electricity markets to operate flexibly, but participating in demand response schemes can require satisfying terminal constraints over long horizons. Specifically, terminal constraints may be required when computing optimal schedules in order to preserve dynamic stability. Model-based optimization methods are computationally costly, and data-driven scheduling via reinforcement learning (RL) faces severe credit-assignment challenges. We integrate Goal-Space Planning (GSP) with Deep Deterministic Policy Gradient (DDPG), using learned temporally abstract models over discrete subgoals to propagate value across extended horizons. Using a simulated air separation benchmark, we demonstrate the proposed approach improves sample efficiency over standard DDPG while satisfying terminal storage constraints, mitigating myopic control behavior.

eess.SY↗

arXiv2025

MORSE: Multi-Objective Reinforcement Learning via Strategy Evolution for Supply Chain Optimization

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.

cs.AI↗

arXiv2025

Constraint-Guided Symbolic Regression for Data-Efficient Kinetic Model Discovery

The industrialization of catalytic processes hinges on the availability of reliable kinetic models for design, optimization, and control. Traditional mechanistic models demand extensive domain expertise, while many data-driven approaches often lack interpretability and fail to enforce physical consistency. To overcome these limitations, we propose the Physics-Informed Automated Discovery of Kinetics (PI-ADoK) framework. By integrating physical constraints directly into a symbolic regression approach, PI-ADoK narrows the search space and substantially reduces the number of experiments required for model convergence. Additionally, the framework incorporates a robust uncertainty quantification strategy via the Metropolis-Hastings algorithm, which propagates parameter uncertainty to yield credible prediction intervals. Benchmarking our method against conventional approaches across several catalytic case studies demonstrates that PI-ADoK not only enhances model fidelity but also lowers the experimental burden, highlighting its potential for efficient and reliable kinetic model discovery in chemical reaction engineering.

cs.CE↗

arXiv2025

Reinforcement learning for efficient and robust multi-setpoint and multi-trajectory tracking in bioprocesses

Efficient and robust bioprocess control is essential for maximizing performance and adaptability in advanced biotechnological systems. In this work, we present a reinforcement-learning framework for multi-setpoint and multi-trajectory tracking. Tracking multiple setpoints and time-varying trajectories in reinforcement learning is challenging due to the complexity of balancing multiple objectives, a difficulty further exacerbated by system uncertainties such as uncertain initial conditions and stochastic dynamics. This challenge is relevant, e.g., in bioprocesses involving microbial consortia, where precise control over population compositions is required. We introduce a novel return function based on multiplicative reciprocal saturation functions, which explicitly couples reward gains to the simultaneous satisfaction of multiple references. Through a case study involving light-mediated cybergenetic growth control in microbial consortia, we demonstrate via computational experiments that our approach achieves faster convergence, improved stability, and superior control compliance compared to conventional quadratic-cost-based return functions. Moreover, our method enables tuning of the saturation function's parameters, shaping the learning process and policy updates. By incorporating system uncertainties, our framework also demonstrates robustness, a key requirement in industrial bioprocessing. Overall, this work advances reinforcement-learning-based control strategies in bioprocess engineering, with implications in the broader field of process and systems engineering.

eess.SY↗

arXiv2025

Simplest Mechanism Builder Algorithm (SiMBA): An Automated Microkinetic Model Discovery Tool

Microkinetic models are key for evaluating industrial processes' efficiency and chemicals' environmental impact. Manual construction of these models is difficult and time-consuming, prompting a shift to automated methods. This study introduces SiMBA (Simplest Mechanism Builder Algorithm), a novel approach for generating microkinetic models from kinetic data. SiMBA operates through four phases: mechanism generation, mechanism translation, parameter estimation, and model comparison. Our approach systematically proposes reaction mechanisms, using matrix representations and a parallelized backtracking algorithm to manage complexity. These mechanisms are then translated into microkinetic models represented by ordinary differential equations, and optimized to fit available data. Models are compared using information criteria to balance accuracy and complexity, iterating until convergence to an optimal model is reached. Case studies on an aldol condensation reaction, and the dehydration of fructose demonstrate SiMBA's effectiveness in distilling complex kinetic behaviors into simple yet accurate models. While SiMBA predicts intermediates correctly for all case studies, it does not chemically identify intermediates, requiring expert input for complex systems. Despite this, SiMBA significantly enhances mechanistic exploration, offering a robust initial mechanism that accelerates the development and modeling of chemical processes.

cs.CE↗

arXiv2024

Surrogate-Based Optimization Techniques for Process Systems Engineering

Optimization plays an important role in chemical engineering, impacting cost-effectiveness, resource utilization, product quality, and process sustainability metrics. This chapter broadly focuses on data-driven optimization, particularly, on model-based derivative-free techniques, also known as surrogate-based optimization. The chapter introduces readers to the theory and practical considerations of various algorithms, complemented by a performance assessment across multiple dimensions, test functions, and two chemical engineering case studies: a stochastic high-dimensional reactor control study and a low-dimensional constrained stochastic reactor optimization study. This assessment sheds light on each algorithm's performance and suitability for diverse applications. Additionally, each algorithm is accompanied by background information, mathematical foundations, and algorithm descriptions. Among the discussed algorithms are Bayesian Optimization (BO), including state-of-the-art TuRBO, Constrained Optimization by Linear Approximation (COBYLA), the Ensemble Tree Model Optimization Tool (ENTMOOT) which uses decision trees as surrogates, Stable Noisy Optimization by Branch and Fit (SNOBFIT), methods that use radial basis functions such as DYCORS and SRBFStrategy, Constrained Optimization by Quadratic Approximations (COBYQA), as well as a few others recognized for their effectiveness in surrogate-based optimization. By combining theory with practice, this chapter equips readers with the knowledge to integrate surrogate-based optimization techniques into chemical engineering. The overarching aim is to highlight the advantages of surrogate-based optimization, introduce state-of-the-art algorithms, and provide guidance for successful implementation within process systems engineering.

math.OC↗

arXiv2024

Machine Learning-Assisted Discovery of Flow Reactor Designs

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.

cs.CE↗

arXiv2024

Human-Algorithm Collaborative Bayesian Optimization for Engineering Systems

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.

cs.HC↗

arXiv2023

Expert-guided Bayesian Optimisation for Human-in-the-loop Experimental Design of Known Systems

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.

cs.LG↗

arXiv2023

The Automated Discovery of Kinetic Rate Models -- Methodological Frameworks

The industrialization of catalytic processes requires reliable kinetic models for their design, optimization and control. Mechanistic models require significant domain knowledge, while data-driven and hybrid models lack interpretability. Automated knowledge discovery methods, such as ALAMO (Automated Learning of Algebraic Models for Optimization), SINDy (Sparse Identification of Nonlinear Dynamics), and genetic programming, have gained popularity but suffer from limitations such as needing model structure assumptions, exhibiting poor scalability, and displaying sensitivity to noise. To overcome these challenges, we propose two methodological frameworks, ADoK-S and ADoK-W (Automated Discovery of Kinetic rate models using a Strong/Weak formulation of symbolic regression), for the automated generation of catalytic kinetic models using a robust criterion for model selection. We leverage genetic programming for model generation and a sequential optimization routine for model refinement. The frameworks are tested against three case studies of increasing complexity, demonstrating their ability to retrieve the underlying kinetic rate model with limited noisy data from the catalytic systems, showcasing their potential for chemical reaction engineering applications.

cs.SC↗

arXiv2023

Multi-Fidelity Data-Driven Design and Analysis of Reactor and Tube Simulations

The development of new manufacturing techniques such as 3D printing have enabled the creation of previously infeasible chemical reactor designs. Systematically optimizing the highly parameterized geometries involved in these new classes of reactor is vital to ensure enhanced mixing characteristics and feasible manufacturability. Here we present a framework to rapidly solve this nonlinear, computationally expensive, and derivative-free problem, enabling the fast prototype of novel reactor parameterizations. We take advantage of Gaussian processes to adaptively learn a multi-fidelity model of reactor simulations across a number of different continuous mesh fidelities. The search space of reactor geometries is explored through an amalgam of different, potentially lower, fidelity simulations which are chosen for evaluation based on weighted acquisition function, trading off information gain with cost of simulation. Within our framework we derive a novel criteria for monitoring the progress and dictating the termination of multi-fidelity Bayesian optimization, ensuring a high fidelity solution is returned before experimental budget is exhausted. The class of reactor we investigate are helical-tube reactors under pulsed-flow conditions, which have demonstrated outstanding mixing characteristics, have the potential to be highly parameterized, and are easily manufactured using 3D printing. To validate our results, we 3D print and experimentally validate the optimal reactor geometry, confirming its mixing performance. In doing so we demonstrate our design framework to be extensible to a broad variety of expensive simulation-based optimization problems, supporting the design of the next generation of highly parameterized chemical reactors.

cs.CE↗

arXiv2022

Design and Planning of Flexible Mobile Micro-Grids Using Deep Reinforcement Learning

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.

eess.SY↗

arXiv2019

Reinforcement Learning for Batch Bioprocess Optimization

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.

math.OC↗