arXiv subjects

Ilya Orson Sandoval

Publications and source records attributed to Ilya Orson Sandoval.

8 recordsLinked to original sources

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

An Attentive Graph Agent for Topology-Adaptive Cyber Defence

As cyber threats grow increasingly sophisticated, reinforcement learning (RL) is emerging as a promising technique to create intelligent and adaptive cyber defense systems. However, most existing autonomous defensive agents have overlooked the inherent graph structure of computer networks subject to cyber attacks, potentially missing critical information and constraining their adaptability. To overcome these limitations, we developed a custom version of the Cyber Operations Research Gym (CybORG) environment, encoding network state as a directed graph with realistic low-level features. We employ a Graph Attention Network (GAT) architecture to process node, edge, and global features, and adapt its output to be compatible with policy gradient methods in RL. Our GAT-based approach offers key advantages over flattened alternatives: policies that demonstrate resilience to certain types of unexpected dynamic network topology changes, reasonable generalisation to networks of varying sizes within the same structural distribution, and interpretable defensive actions grounded in tangible network properties. We demonstrate that GAT defensive policies can be trained using our low-level directed graph observations, even when unexpected connections arise during simulation. Evaluations across networks of different sizes, but consistent subnetwork structure, show our policies achieve comparable performance to policies trained specifically for each network configuration. Our study contributes to the development of robust cyber defence systems that can better adapt to real-world network security challenges.

cs.LG↗

arXiv2024

PC-Gym: Benchmark Environments For Process Control Problems

PC-Gym is an open-source tool for developing and evaluating reinforcement learning (RL) algorithms in chemical process control. It features environments that simulate various chemical processes, incorporating nonlinear dynamics, disturbances, and constraints. The tool includes customizable constraint handling, disturbance generation, reward function design, and enables comparison of RL algorithms against Nonlinear Model Predictive Control (NMPC) across different scenarios. Case studies demonstrate the framework's effectiveness in evaluating RL approaches for systems like continuously stirred tank reactors, multistage extraction processes, and crystallization reactors. The results reveal performance gaps between RL algorithms and NMPC oracles, highlighting areas for improvement and enabling benchmarking. By providing a standardized platform, PC-Gym aims to accelerate research at the intersection of machine learning, control, and process systems engineering. By connecting theoretical RL advances with practical industrial process control applications, offering researchers a tool for exploring data-driven control solutions.

eess.SY↗

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↗

arXiv2022

Neural ODEs as Feedback Policies for Nonlinear Optimal Control

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.

math.OC↗

arXiv2020

Chance Constrained Policy Optimization for Process Control and Optimization

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.

eess.SY↗

arXiv2020

Constrained Reinforcement Learning for Dynamic Optimization under Uncertainty

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.

cs.LG↗

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↗