Bayesian Optimization of a Multi-Product Chemical Reactor Using Composite Models and Partial Physics Knowledge

We study data-driven real-time economic optimization of a multi-product chemical reactor when no reliable first-principles model is available beyond a steady-state energy balance. Instead of learning the economic objective directly as a black-box function, we use a composite formulation in which Gaussian process (GP) models predict physically meaningful outputs, including product concentrations and reactor temperature, while profit is computed analytically from these predictions together with raw-material, product, and utility prices. This preserves the structure of the economic objective, makes it parametric in changing prices without needing retraining, and allows candidate operating points to be checked against the available energy balance through a physics residual. The GPs also provide predictive uncertainty, which is exploited in a Bayesian optimization (BO) framework both for data-efficient exploration and for conservative enforcement of the reactor temperature constraint through an upper confidence bound. The acquisition function additionally penalizes large energy-balance mismatch obtained by substituting the GP-predicted outputs and candidate inputs into the available steady-state energy balance. The approach is demonstrated on a benchmark simulation of a non-isothermal multi-product reactor. Relative to a trust-region safe BO implementation, the proposed method achieves better simulated economic performance within the available iteration budget. Relative to a purely data-driven BO approach that does not use the available physics information, it avoids reactor temperature constraint violations.

Safe Deployment of Offline Reinforcement Learning via Input Convex Action Correction

Offline reinforcement learning (offline RL) offers a promising framework for developing control strategies in chemical process systems using historical data, without the risks or costs of online experimentation. This work investigates the application of offline RL to the safe and efficient control of an exothermic polymerisation continuous stirred-tank reactor. We introduce a Gymnasium-compatible simulation environment that captures the reactor's nonlinear dynamics, including reaction kinetics, energy balances, and operational constraints. The environment supports three industrially relevant scenarios: startup, grade change down, and grade change up. It also includes reproducible offline datasets generated from proportional-integral controllers with randomised tunings, providing a benchmark for evaluating offline RL algorithms in realistic process control tasks. We assess behaviour cloning and implicit Q-learning as baseline algorithms, highlighting the challenges offline agents face, including steady-state offsets and degraded performance near setpoints. To address these issues, we propose a novel deployment-time safety layer that performs gradient-based action correction using input convex neural networks (PICNNs) as learned cost models. The PICNN enables real-time, differentiable correction of policy actions by descending a convex, state-conditioned cost surface, without requiring retraining or environment interaction. Experimental results show that offline RL, particularly when combined with convex action correction, can outperform traditional control approaches and maintain stability across all scenarios. These findings demonstrate the feasibility of integrating offline RL with interpretable and safety-aware corrections for high-stakes chemical process control, and lay the groundwork for more reliable data-driven automation in industrial systems.

Leveraging LLM Agents and Digital Twins for Fault Handling in Process Plants

Advances in Automation and Artificial Intelligence continue to enhance the autonomy of process plants in handling various operational scenarios. However, certain tasks, such as fault handling, remain challenging, as they rely heavily on human expertise. This highlights the need for systematic, knowledge-based methods. To address this gap, we propose a methodological framework that integrates Large Language Model (LLM) agents with a Digital Twin environment. The LLM agents continuously interpret system states and initiate control actions, including responses to unexpected faults, with the goal of returning the system to normal operation. In this context, the Digital Twin acts both as a structured repository of plant-specific engineering knowledge for agent prompting and as a simulation platform for the systematic validation and verification of the generated corrective control actions. The evaluation using a mixing module of a process plant demonstrates that the proposed framework is capable not only of autonomously controlling the mixing module, but also of generating effective corrective actions to mitigate a pipe clogging with only a few reprompts.

Safe Optimization of an Industrial Refrigeration Process Using an Adaptive and Explorative Framework

Many industrial applications rely on real-time optimization to improve key performance indicators. In the case of unknown process characteristics, real-time optimization becomes challenging, particularly for the satisfaction of safety constraints. In this paper, we demonstrate the application of an adaptive and explorative real-time optimization framework to an industrial refrigeration process, where we learn the process characteristics through changes in process control targets and through exploration to satisfy safety constraints. We quantify the uncertainty in unknown compressor characteristics of the refrigeration plant by using Gaussian processes and incorporate this uncertainty into the objective function of the real-time optimization problem as a weighted cost term. We adaptively control the weight of this term to drive exploration. The results of our simulation experiments indicate the proposed approach can help to increase the energy efficiency of the considered refrigeration process, closely approximating the performance of a solution that has complete information about the compressor performance characteristics.

Adaptive Real Time Exploration and Optimization for Safety-Critical Systems

We consider the problem of decision-making under uncertainty in an environment with safety constraints. Many business and industrial applications rely on real-time optimization with changing inputs to improve key performance indicators. In the case of unknown environmental characteristics, real-time optimization becomes challenging, particularly for the satisfaction of safety constraints. We propose the ARTEO algorithm, where we cast multi-armed bandits as a mathematical programming problem subject to safety constraints and learn the environmental characteristics through changes in optimization inputs and through exploration. We quantify the uncertainty in unknown characteristics by using Gaussian processes and incorporate it into the utility function as a contribution which drives exploration. We adaptively control the size of this contribution using a heuristic in accordance with the requirements of the environment. We guarantee the safety of our algorithm with a high probability through confidence bounds constructed under the regularity assumptions of Gaussian processes. Compared to existing safe-learning approaches, our algorithm does not require an exclusive exploration phase and follows the optimization goals even in the explored points, which makes it suitable for safety-critical systems. We demonstrate the safety and efficiency of our approach with two experiments: an industrial process and an online bid optimization benchmark problem.